1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

C23H26Cl2N8O — CID 71737395

IUPAC1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cn(CC(C)(C)O)nc2Cl)n1
InChIInChI=1S/C23H26Cl2N8O/c1-14-10-20(28-9-8-27-17-6-7-26-18-11-15(24)4-5-16(17)18)31-22(29-14)30-19-12-33(32-21(19)25)13-23(2,3)34/h4-7,10-12,34H,8-9,13H2,1-3H3,(H,26,27)(H2,28,29,30,31)
InChIKeyKVHHFYDSUMDNJC-UHFFFAOYSA-N
MW501.42 g/mol
LogP4.88
Rot. Bonds9

About 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 71737395) has the molecular formula C23H26Cl2N8O and a molecular weight of 501.42 g/mol. Its IUPAC name is 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID71737395
Molecular FormulaC23H26Cl2N8O
Molecular Weight501.42 g/mol
Exact Mass500.16
IUPAC Name1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cn(CC(C)(C)O)nc2Cl)n1
InChIInChI=1S/C23H26Cl2N8O/c1-14-10-20(28-9-8-27-17-6-7-26-18-11-15(24)4-5-16(17)18)31-22(29-14)30-19-12-33(32-21(19)25)13-23(2,3)34/h4-7,10-12,34H,8-9,13H2,1-3H3,(H,26,27)(H2,28,29,30,31)
InChIKeyKVHHFYDSUMDNJC-UHFFFAOYSA-N
XLogP4.88
TPSA112.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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Related Compounds

Pyrazine-Pyridine Biheteroaryl 57
CID 5330391
1-[4-[6-Chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperazin-1-yl]-2-methylpropan-2-ol
CID 162748253
N'-(2-chloropyrimidin-4-yl)-N-(7-chloro-4-quinolyl)propane-1,3-diamine
CID 71736284
N'-(2-chloropyrimidin-4-yl)-N-(7-chloro-4-quinolyl)ethane-1,2-diamine
CID 76321598
7-chloro-N-[(1-methyl-4-phenyl-imidazol-2-yl)methyl]quinolin-4-amine
CID 71461746
N4-[2-[(7-chloro-4-quinolyl)amino]ethyl]pyrimidine-2,4,6-triamine
CID 71508320
N4-[3-[(7-chloro-4-quinolyl)amino]propyl]pyrimidine-2,4,6-triamine
CID 71508321
N4-[4-[(7-chloro-4-quinolyl)amino]butyl]pyrimidine-2,4,6-triamine
CID 71508322
N-(7-chloro-4-quinolyl)-N'-(4-pyrrolidin-1-ylpyrimidin-2-yl)propane-1,3-diamine
CID 76310686
N'-(2-chloropyrimidin-4-yl)-N-(7-chloro-4-quinolyl)octane-1,8-diamine
CID 76332442
7-Chloro-4-(6-(4-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223299
N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)ethane-1,2-diamine
CID 70682870

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 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) is 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is Cc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(Nc2cn(CC(C)(C)O)nc2Cl)n1.
What is the InChIKey of 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is KVHHFYDSUMDNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N8O/c1-14-10-20(28-9-8-27-17-6-7-26-18-11-15(24)4-5-16(17)18)31-22(29-14)30-19-12-33(32-21(19)25)13-23(2,3)34/h4-7,10-12,34H,8-9,13H2,1-3H3,(H,26,27)(H2,28,29,30,31).
What are the key properties of 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 501.42 g/mol, XLogP of 4.88, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 71737395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).