4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide

C50H61Cl2N11O7 — CID 157177067

IUPAC4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cnc(N2CCC[C@H]2CO)nc1NCc1ccc(CO)c(Cl)c1.O=C(NC1CCC(O)CC1)c1cnc(N2Cc3cccnc3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H29ClN6O3.C24H32ClN5O4/c27-22-10-16(3-4-18(22)15-34)11-29-24-21(25(36)31-19-5-7-20(35)8-6-19)12-30-26(32-24)33-13-17-2-1-9-28-23(17)14-33;25-21-10-15(3-4-16(21)13-31)11-26-22-20(23(34)28-17-5-7-19(33)8-6-17)12-27-24(29-22)30-9-1-2-18(30)14-32/h1-4,9-10,12,19-20,34-35H,5-8,11,13-15H2,(H,31,36)(H,29,30,32);3-4,10,12,17-19,31-33H,1-2,5-9,11,13-14H2,(H,28,34)(H,26,27,29)/t;17?,18-,19?/m.0/s1
InChIKeyAODBHDZLKDOIJL-VLABXHMDSA-N
MW999.01 g/mol
LogP5.41
Rot. Bonds15

About 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 157177067) has the molecular formula C50H61Cl2N11O7 and a molecular weight of 999.01 g/mol. Its IUPAC name is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID157177067
Molecular FormulaC50H61Cl2N11O7
Molecular Weight999.01 g/mol
Exact Mass997.41
IUPAC Name4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NC1CCC(O)CC1)c1cnc(N2CCC[C@H]2CO)nc1NCc1ccc(CO)c(Cl)c1.O=C(NC1CCC(O)CC1)c1cnc(N2Cc3cccnc3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C26H29ClN6O3.C24H32ClN5O4/c27-22-10-16(3-4-18(22)15-34)11-29-24-21(25(36)31-19-5-7-20(35)8-6-19)12-30-26(32-24)33-13-17-2-1-9-28-23(17)14-33;25-21-10-15(3-4-16(21)13-31)11-26-22-20(23(34)28-17-5-7-19(33)8-6-17)12-27-24(29-22)30-9-1-2-18(30)14-32/h1-4,9-10,12,19-20,34-35H,5-8,11,13-15H2,(H,31,36)(H,29,30,32);3-4,10,12,17-19,31-33H,1-2,5-9,11,13-14H2,(H,28,34)(H,26,27,29)/t;17?,18-,19?/m.0/s1
InChIKeyAODBHDZLKDOIJL-VLABXHMDSA-N
XLogP5.41
TPSA254.34 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500999.01
LogP ≤ 55.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 117606026
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 118313543
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
CID 118313544
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313548
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313572
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
CID 118313581
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313582
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313584
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[3-(hydroxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313646
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidine-5-carboxamide
CID 118313670
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 157108383
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide;2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxylic acid
CID 157159406

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 157177067) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide is O=C(NC1CCC(O)CC1)c1cnc(N2CCC[C@H]2CO)nc1NCc1ccc(CO)c(Cl)c1.O=C(NC1CCC(O)CC1)c1cnc(N2Cc3cccnc3C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is AODBHDZLKDOIJL-VLABXHMDSA-N. The full InChI is InChI=1S/C26H29ClN6O3.C24H32ClN5O4/c27-22-10-16(3-4-18(22)15-34)11-29-24-21(25(36)31-19-5-7-20(35)8-6-19)12-30-26(32-24)33-13-17-2-1-9-28-23(17)14-33;25-21-10-15(3-4-16(21)13-31)11-26-22-20(23(34)28-17-5-7-19(33)8-6-17)12-27-24(29-22)30-9-1-2-18(30)14-32/h1-4,9-10,12,19-20,34-35H,5-8,11,13-15H2,(H,31,36)(H,29,30,32);3-4,10,12,17-19,31-33H,1-2,5-9,11,13-14H2,(H,28,34)(H,26,27,29)/t;17?,18-,19?/m.0/s1.
What are the key properties of 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide?
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 999.01 g/mol, XLogP of 5.41, 15 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(4-hydroxycyclohexyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 157177067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).