1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol)

C154H183Cl7N38O6 — CID 157327337

IUPAC1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol)
SMILESCc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2c(C)nn(CC(C)(C)O)c2C)n1.Cc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cn(CC(C)(C)O)nc2Cl)n1.Cc1nn(CC(C)(C)O)c(C)c1Nc1cccc(CCCNc2ccnc3cc(Cl)ccc23)n1.Cc1nn(CC(C)(C)O)c(C)c1Nc1cccc(CCCNc2ccnc3cc(Cl)ccc23)n1.Cc1nn(CC(C)(C)O)c(C)c1Nc1cccc(CCCNc2ccnc3cc(Cl)ccc23)n1.Cc1nn(CC(C)(C)O)c(C)c1Nc1cccc(CCCNc2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C26H32ClN7O.4C26H31ClN6O.C24H27Cl2N7O/c1-16-13-20(7-6-11-28-22-10-12-29-23-14-19(27)8-9-21(22)23)31-25(30-16)32-24-17(2)33-34(18(24)3)15-26(4,5)35;4*1-17-25(18(2)33(32-17)16-26(3,4)34)31-24-9-5-7-20(30-24)8-6-13-28-22-12-14-29-23-15-19(27)10-11-21(22)23;1-15-11-17(5-4-9-27-19-8-10-28-20-12-16(25)6-7-18(19)20)30-23(29-15)31-21-13-33(32-22(21)26)14-24(2,3)34/h8-10,12-14,35H,6-7,11,15H2,1-5H3,(H,28,29)(H,30,31,32);4*5,7,9-12,14-15,34H,6,8,13,16H2,1-4H3,(H,28,29)(H,30,31);6-8,10-13,34H,4-5,9,14H2,1-3H3,(H,27,28)(H,29,30,31)
InChIKeyBEWRIVNBCUMVEZ-UHFFFAOYSA-N
MW2910.59 g/mol
LogP33.38
Rot. Bonds54

About 1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol)

1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol) (PubChem CID 157327337) has the molecular formula C154H183Cl7N38O6 and a molecular weight of 2910.59 g/mol. Its IUPAC name is 1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol).

Molecular Properties

Compound Name1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol)
PubChem CID157327337
Molecular FormulaC154H183Cl7N38O6
Molecular Weight2910.59 g/mol
Exact Mass2905.30
IUPAC Name1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol)
SMILESCc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2c(C)nn(CC(C)(C)O)c2C)n1.Cc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cn(CC(C)(C)O)nc2Cl)n1.Cc1nn(CC(C)(C)O)c(C)c1Nc1cccc(CCCNc2ccnc3cc(Cl)ccc23)n1.Cc1nn(CC(C)(C)O)c(C)c1Nc1cccc(CCCNc2ccnc3cc(Cl)ccc23)n1.Cc1nn(CC(C)(C)O)c(C)c1Nc1cccc(CCCNc2ccnc3cc(Cl)ccc23)n1.Cc1nn(CC(C)(C)O)c(C)c1Nc1cccc(CCCNc2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C26H32ClN7O.4C26H31ClN6O.C24H27Cl2N7O/c1-16-13-20(7-6-11-28-22-10-12-29-23-14-19(27)8-9-21(22)23)31-25(30-16)32-24-17(2)33-34(18(24)3)15-26(4,5)35;4*1-17-25(18(2)33(32-17)16-26(3,4)34)31-24-9-5-7-20(30-24)8-6-13-28-22-12-14-29-23-15-19(27)10-11-21(22)23;1-15-11-17(5-4-9-27-19-8-10-28-20-12-16(25)6-7-18(19)20)30-23(29-15)31-21-13-33(32-22(21)26)14-24(2,3)34/h8-10,12-14,35H,6-7,11,15H2,1-5H3,(H,28,29)(H,30,31,32);4*5,7,9-12,14-15,34H,6,8,13,16H2,1-4H3,(H,28,29)(H,30,31);6-8,10-13,34H,4-5,9,14H2,1-3H3,(H,27,28)(H,29,30,31)
InChIKeyBEWRIVNBCUMVEZ-UHFFFAOYSA-N
XLogP33.38
TPSA553.12 Ų
H-Bond Donors18
H-Bond Acceptors44
Rotatable Bonds54
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002910.59
LogP ≤ 533.38
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol) with MolForge

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Related Compounds

5-(8-chloroquinolin-6-yl)-3-N-[(4-methylpiperazin-1-yl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(pyridin-3-ylmethyl)pyrazine-2,3-diamine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(2-pyrrolidin-1-ylethyl)pyrazine-2,3-diamine;5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]pyrazine-2,3-diamine
CID 160202825
1-[3-Chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 71737395
1-[4-[[4-[2-[(7-Chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol
CID 71737537
1-[3-Chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 117827319
1-[4-[[4-[2-[(7-Chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 117827339
1-[4-[[4-[2-[(7-Chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol
CID 117827395
1-[3-Chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropan-2-ol
CID 117827401
1-[4-[[4-[2-[(7-Chloroquinolin-4-yl)amino]ethylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 117827405
1-[4-[[4-[[4-[[(7-Chloroquinolin-4-yl)amino]methyl]-2,4-dimethylhexan-2-yl]amino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 123201206
1-[3-Chloro-4-[[4-[[5-[(7-chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 123333192
1-[4-[[4-[[5-[(7-Chloroquinolin-4-yl)amino]-2,4,4-trimethylpentan-2-yl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 123736045
7-Chloro-2-phenyl-N-(2-pyrazinyl)-2H-pyrazolo[4,3-c]quinoline-4-ethanamine, hemihydrate
CID 131715566

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol)?
The IUPAC name of 1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol) (CID 157327337) is 1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol).
What is the SMILES notation for 1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol)?
The canonical SMILES for 1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol) is Cc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2c(C)nn(CC(C)(C)O)c2C)n1.Cc1cc(CCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cn(CC(C)(C)O)nc2Cl)n1.Cc1nn(CC(C)(C)O)c(C)c1Nc1cccc(CCCNc2ccnc3cc(Cl)ccc23)n1.Cc1nn(CC(C)(C)O)c(C)c1Nc1cccc(CCCNc2ccnc3cc(Cl)ccc23)n1.Cc1nn(CC(C)(C)O)c(C)c1Nc1cccc(CCCNc2ccnc3cc(Cl)ccc23)n1.Cc1nn(CC(C)(C)O)c(C)c1Nc1cccc(CCCNc2ccnc3cc(Cl)ccc23)n1.
What is the InChIKey of 1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol)?
The InChIKey is BEWRIVNBCUMVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O.4C26H31ClN6O.C24H27Cl2N7O/c1-16-13-20(7-6-11-28-22-10-12-29-23-14-19(27)8-9-21(22)23)31-25(30-16)32-24-17(2)33-34(18(24)3)15-26(4,5)35;4*1-17-25(18(2)33(32-17)16-26(3,4)34)31-24-9-5-7-20(30-24)8-6-13-28-22-12-14-29-23-15-19(27)10-11-21(22)23;1-15-11-17(5-4-9-27-19-8-10-28-20-12-16(25)6-7-18(19)20)30-23(29-15)31-21-13-33(32-22(21)26)14-24(2,3)34/h8-10,12-14,35H,6-7,11,15H2,1-5H3,(H,28,29)(H,30,31,32);4*5,7,9-12,14-15,34H,6,8,13,16H2,1-4H3,(H,28,29)(H,30,31);6-8,10-13,34H,4-5,9,14H2,1-3H3,(H,27,28)(H,29,30,31).
What are the key properties of 1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol)?
1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol) has a molecular weight of 2910.59 g/mol, XLogP of 33.38, 54 rotatable bonds, 18 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-methylpyrimidin-2-yl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol;tetrakis(1-[4-[[6-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-pyridinyl]amino]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol) is sourced from PubChem (CID 157327337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).