2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C29H34N10O2 — CID 162046550

IUPAC2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESNc1nccc(-c2cc3c([nH]2)CCNC3=O)n1.O=C1NCCc2[nH]c(-c3ccnc(NCC4CCCCC4)n3)cc21
InChIInChI=1S/C18H23N5O.C11H11N5O/c24-17-13-10-16(22-14(13)6-8-19-17)15-7-9-20-18(23-15)21-11-12-4-2-1-3-5-12;12-11-14-4-2-8(16-11)9-5-6-7(15-9)1-3-13-10(6)17/h7,9-10,12,22H,1-6,8,11H2,(H,19,24)(H,20,21,23);2,4-5,15H,1,3H2,(H,13,17)(H2,12,14,16)
InChIKeyYXYQNSUROBYAHF-UHFFFAOYSA-N
MW554.66 g/mol
LogP3.09
Rot. Bonds5

About 2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 162046550) has the molecular formula C29H34N10O2 and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID162046550
Molecular FormulaC29H34N10O2
Molecular Weight554.66 g/mol
Exact Mass554.29
IUPAC Name2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESNc1nccc(-c2cc3c([nH]2)CCNC3=O)n1.O=C1NCCc2[nH]c(-c3ccnc(NCC4CCCCC4)n3)cc21
InChIInChI=1S/C18H23N5O.C11H11N5O/c24-17-13-10-16(22-14(13)6-8-19-17)15-7-9-20-18(23-15)21-11-12-4-2-1-3-5-12;12-11-14-4-2-8(16-11)9-5-6-7(15-9)1-3-13-10(6)17/h7,9-10,12,22H,1-6,8,11H2,(H,19,24)(H,20,21,23);2,4-5,15H,1,3H2,(H,13,17)(H2,12,14,16)
InChIKeyYXYQNSUROBYAHF-UHFFFAOYSA-N
XLogP3.09
TPSA179.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 53.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 162046550) is 2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is Nc1nccc(-c2cc3c([nH]2)CCNC3=O)n1.O=C1NCCc2[nH]c(-c3ccnc(NCC4CCCCC4)n3)cc21.
What is the InChIKey of 2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is YXYQNSUROBYAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.C11H11N5O/c24-17-13-10-16(22-14(13)6-8-19-17)15-7-9-20-18(23-15)21-11-12-4-2-1-3-5-12;12-11-14-4-2-8(16-11)9-5-6-7(15-9)1-3-13-10(6)17/h7,9-10,12,22H,1-6,8,11H2,(H,19,24)(H,20,21,23);2,4-5,15H,1,3H2,(H,13,17)(H2,12,14,16).
What are the key properties of 2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 554.66 g/mol, XLogP of 3.09, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 162046550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).