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

C26H29ClN6O3 — CID 118313544

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]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide (PubChem CID 118313544) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 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.

Molecular Properties

• Compound Name: 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
• PubChem CID: 118313544
• Molecular Formula: C26H29ClN6O3
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.20
• IUPAC Name: 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
• SMILES: O=C(NC1CCC(O)CC1)c1cnc(N2Cc3cccnc3C2)nc1NCc1ccc(CO)c(Cl)c1
• InChI: InChI=1S/C26H29ClN6O3/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/h1-4,9-10,12,19-20,34-35H,5-8,11,13-15H2,(H,31,36)(H,29,30,32)
• InChIKey: MMZCLMDNNUHNPF-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 123.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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?

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 (CID 118313544) is 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)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?

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 is 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?

The InChIKey is MMZCLMDNNUHNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3/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/h1-4,9-10,12,19-20,34-35H,5-8,11,13-15H2,(H,31,36)(H,29,30,32).

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]-2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 509.01 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 118313544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).