(3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one

C44H46N20O4 — CID 170573567

IUPAC(3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
SMILESC[C@H](Nc1nccc(-c2cccc(-n3cc([C@]4(O)CC(c5cc(-c6cccc(-n7cc([C@]8(O)CCN(C)C8=O)nn7)n6)nc(N[C@H](C)c6cnn(C)c6)n5)N(C)C4=O)nn3)n2)n1)c1cnn(C)c1
InChIInChI=1S/C44H46N20O4/c1-25(27-19-46-60(4)21-27)48-41-45-15-13-31(52-41)29-9-7-11-37(50-29)64-24-36(56-58-64)44(68)18-34(62(6)40(44)66)33-17-32(53-42(54-33)49-26(2)28-20-47-61(5)22-28)30-10-8-12-38(51-30)63-23-35(55-57-63)43(67)14-16-59(3)39(43)65/h7-13,15,17,19-26,34,67-68H,14,16,18H2,1-6H3,(H,45,48,52)(H,49,53,54)/t25-,26+,34?,43+,44+/m0/s1
InChIKeyUEVXCOMYDCONKI-ARSXJOCOSA-N
MW918.99 g/mol
LogP2.21
Rot. Bonds13

About (3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one

(3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one (PubChem CID 170573567) has the molecular formula C44H46N20O4 and a molecular weight of 918.99 g/mol. Its IUPAC name is (3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
PubChem CID170573567
Molecular FormulaC44H46N20O4
Molecular Weight918.99 g/mol
Exact Mass918.40
IUPAC Name(3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
SMILESC[C@H](Nc1nccc(-c2cccc(-n3cc([C@]4(O)CC(c5cc(-c6cccc(-n7cc([C@]8(O)CCN(C)C8=O)nn7)n6)nc(N[C@H](C)c6cnn(C)c6)n5)N(C)C4=O)nn3)n2)n1)c1cnn(C)c1
InChIInChI=1S/C44H46N20O4/c1-25(27-19-46-60(4)21-27)48-41-45-15-13-31(52-41)29-9-7-11-37(50-29)64-24-36(56-58-64)44(68)18-34(62(6)40(44)66)33-17-32(53-42(54-33)49-26(2)28-20-47-61(5)22-28)30-10-8-12-38(51-30)63-23-35(55-57-63)43(67)14-16-59(3)39(43)65/h7-13,15,17,19-26,34,67-68H,14,16,18H2,1-6H3,(H,45,48,52)(H,49,53,54)/t25-,26+,34?,43+,44+/m0/s1
InChIKeyUEVXCOMYDCONKI-ARSXJOCOSA-N
XLogP2.21
TPSA279.54 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.99
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze (3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
CID 170326533
(3R)-3-[1-[4-(difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170326371
3-[1-[4-(Difluoromethyl)-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170326373
(3R)-3-[2-[1-[2-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170406122
3-[2-[1-[2-[[1-(2,2-Difluoroethyl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]pyrazol-3-yl]-4-pyridinyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170574240
7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 174353279
(3R)-1-[3-fluoro-1-methyl-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclobutyl]-3-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]butan-1-one;3-hydroxy-1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-pyridinyl]-N-[(2S)-1-[6-(4-methylpyrazol-1-yl)-2-pyridinyl]propan-2-yl]cyclobutane-1-carboxamide;1-methoxy-3-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-[5-(4-methylpyrazol-1-yl)pyrazin-2-yl]ethyl]cyclobutane-1-carboxamide;1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide
CID 157190415
3-[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide;3-hydroxy-1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-pyridinyl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide;3-hydroxy-1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide;1-methoxy-3-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]-N-[[5-(4-methylpyrazol-1-yl)pyrazin-2-yl]methyl]cyclobutane-1-carboxamide
CID 158032638
bis((3R)-1-[3-hydroxy-1-methyl-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclobutyl]-3-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]butan-1-one);1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide;1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[5-(4-methylpyrazol-1-yl)pyrazin-2-yl]ethyl]cyclobutane-1-carboxamide;1-methoxy-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide;1-methoxy-3-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclobutane-1-carboxamide
CID 158795485
4-[[5-(1-Methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]butan-1-ol;2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethanol;5-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one
CID 159197385
(3R)-6-[1-amino-6-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)-2,7-naphthyridin-3-yl]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one;(3S)-6-[1-amino-6-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)-2,7-naphthyridin-3-yl]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one
CID 159761979
1-[2,5-dimethyl-4-(2-methyl-4-pyridinyl)imidazol-1-yl]-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one;2-[3,5-dimethyl-4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide;1-[2-methyl-4-(2-methyl-4-pyridinyl)imidazol-1-yl]-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one;1-[5-methyl-4-(2-methyl-4-pyridinyl)imidazol-1-yl]-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one;1-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one;1-[4-(6-methyl-3-pyridinyl)pyrazol-1-yl]-3-(5-pyrazin-2-yl-2-pyridinyl)propan-2-one;N-(5-pyrazin-2-yl-2-pyridinyl)-2-(4-pyridin-3-ylpyrazol-1-yl)acetamide
CID 159780758

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one (CID 170573567) is (3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one is C[C@H](Nc1nccc(-c2cccc(-n3cc([C@]4(O)CC(c5cc(-c6cccc(-n7cc([C@]8(O)CCN(C)C8=O)nn7)n6)nc(N[C@H](C)c6cnn(C)c6)n5)N(C)C4=O)nn3)n2)n1)c1cnn(C)c1.
What is the InChIKey of (3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
The InChIKey is UEVXCOMYDCONKI-ARSXJOCOSA-N. The full InChI is InChI=1S/C44H46N20O4/c1-25(27-19-46-60(4)21-27)48-41-45-15-13-31(52-41)29-9-7-11-37(50-29)64-24-36(56-58-64)44(68)18-34(62(6)40(44)66)33-17-32(53-42(54-33)49-26(2)28-20-47-61(5)22-28)30-10-8-12-38(51-30)63-23-35(55-57-63)43(67)14-16-59(3)39(43)65/h7-13,15,17,19-26,34,67-68H,14,16,18H2,1-6H3,(H,45,48,52)(H,49,53,54)/t25-,26+,34?,43+,44+/m0/s1.
What are the key properties of (3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one?
(3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one has a molecular weight of 918.99 g/mol, XLogP of 2.21, 13 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-5-[6-[6-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]-2-pyridinyl]-2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-1-methyl-3-[1-[6-[2-[[(1S)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 170573567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).