1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol

C46H62N10O6 — CID 123343535

IUPAC1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(NC3COC(CC(C)c4cnn5c(N(C)CCOC)cc(-c6cccc(OCC(O)CNC)c6)nc45)C3)n3ncc(C(C)C)c3n2)c1
InChIInChI=1S/C46H62N10O6/c1-29(2)39-24-49-55-43(20-41(52-45(39)55)31-10-8-12-36(17-31)61-27-34(57)22-47-4)51-33-19-38(60-26-33)16-30(3)40-25-50-56-44(54(6)14-15-59-7)21-42(53-46(40)56)32-11-9-13-37(18-32)62-28-35(58)23-48-5/h8-13,17-18,20-21,24-25,29-30,33-35,38,47-48,51,57-58H,14-16,19,22-23,26-28H2,1-7H3
InChIKeyDIUJPINCWFPXJX-UHFFFAOYSA-N
MW851.07 g/mol
LogP4.99
Rot. Bonds22

About 1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123343535) has the molecular formula C46H62N10O6 and a molecular weight of 851.07 g/mol. Its IUPAC name is 1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID123343535
Molecular FormulaC46H62N10O6
Molecular Weight851.07 g/mol
Exact Mass850.49
IUPAC Name1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(NC3COC(CC(C)c4cnn5c(N(C)CCOC)cc(-c6cccc(OCC(O)CNC)c6)nc45)C3)n3ncc(C(C)C)c3n2)c1
InChIInChI=1S/C46H62N10O6/c1-29(2)39-24-49-55-43(20-41(52-45(39)55)31-10-8-12-36(17-31)61-27-34(57)22-47-4)51-33-19-38(60-26-33)16-30(3)40-25-50-56-44(54(6)14-15-59-7)21-42(53-46(40)56)32-11-9-13-37(18-32)62-28-35(58)23-48-5/h8-13,17-18,20-21,24-25,29-30,33-35,38,47-48,51,57-58H,14-16,19,22-23,26-28H2,1-7H3
InChIKeyDIUJPINCWFPXJX-UHFFFAOYSA-N
XLogP4.99
TPSA177.09 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.07
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 138712432
1-{5-tert-Butyl-2-[3-(2-hydroxy-ethoxy)-phenyl]-2H-pyrazol-3-yl}-3-[(1S,4R)-4-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yloxy)-1,2,3,4-tetrahydro-naphthalen-1-yl]-urea
CID 71599792
1-[3-tert-butyl-1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86345578
7-cyclohexyl-6-[4-(4-pyridylmethoxy)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958078
1-(Dimethylamino)-3-(4-(4-(6-morpholinopyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-ylamino)phenoxy)propan-2-ol
CID 10239038
7-(8-Azabicyclo[3.2.1]oct-3-yl)-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 44226029
N-(1-ethyl-4,5,6,7-tetrahydroindazol-5-yl)-8-(5-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 142607804
(2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]oxolane-3,4-diol
CID 156327795
4-(3-(3-fluoro-4-methoxybenzyl)-3,4-dihydro-5-oxa-1,2,2a1-triazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146163
4-[(5S)-5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145713247
4-[(5R)-5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145995644
N-cyclohexyl-2-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 49791355

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123343535) is 1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2cc(NC3COC(CC(C)c4cnn5c(N(C)CCOC)cc(-c6cccc(OCC(O)CNC)c6)nc45)C3)n3ncc(C(C)C)c3n2)c1.
What is the InChIKey of 1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is DIUJPINCWFPXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N10O6/c1-29(2)39-24-49-55-43(20-41(52-45(39)55)31-10-8-12-36(17-31)61-27-34(57)22-47-4)51-33-19-38(60-26-33)16-30(3)40-25-50-56-44(54(6)14-15-59-7)21-42(53-46(40)56)32-11-9-13-37(18-32)62-28-35(58)23-48-5/h8-13,17-18,20-21,24-25,29-30,33-35,38,47-48,51,57-58H,14-16,19,22-23,26-28H2,1-7H3.
What are the key properties of 1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 851.07 g/mol, XLogP of 4.99, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[[5-[2-[5-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-7-[2-methoxyethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]propyl]oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123343535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).