1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one

C22H28N6O3 — CID 169086840

IUPAC1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
SMILESCc1c/c(=N\c2cc(N[C@H]3CC[C@@H](O)C3)ncn2)n(O)c2c1C(=O)NC21CCCCC1
InChIInChI=1S/C22H28N6O3/c1-13-9-18(26-17-11-16(23-12-24-17)25-14-5-6-15(29)10-14)28(31)20-19(13)21(30)27-22(20)7-3-2-4-8-22/h9,11-12,14-15,29,31H,2-8,10H2,1H3,(H,27,30)(H,23,24,25)/b26-18+/t14-,15+/m0/s1
InChIKeyZYYZDIZAROYAEX-NNHKJVDYSA-N
MW424.51 g/mol
LogP2.28
Rot. Bonds3

About 1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one

1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one (PubChem CID 169086840) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
PubChem CID169086840
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
SMILESCc1c/c(=N\c2cc(N[C@H]3CC[C@@H](O)C3)ncn2)n(O)c2c1C(=O)NC21CCCCC1
InChIInChI=1S/C22H28N6O3/c1-13-9-18(26-17-11-16(23-12-24-17)25-14-5-6-15(29)10-14)28(31)20-19(13)21(30)27-22(20)7-3-2-4-8-22/h9,11-12,14-15,29,31H,2-8,10H2,1H3,(H,27,30)(H,23,24,25)/b26-18+/t14-,15+/m0/s1
InChIKeyZYYZDIZAROYAEX-NNHKJVDYSA-N
XLogP2.28
TPSA124.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one with MolForge

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Related Compounds

2-[6-[[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]imino-1-hydroxy-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
CID 169086892
1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
CID 163547605
cis-(1R,3S)-3-[(6-methylpyrimidin-4-yl)amino]cyclopentan-1-ol
CID 130643849
N-[5-chloro-6-[(4-methyl-5-oxospiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071436
4-[[6-(cyclobutylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 115265146
N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071754
N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071779
N-[5-methoxy-6-[(4-methyl-5-oxospiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-2-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071337
6-N-cyclohexyl-4-N-cyclopropylpyrimidine-4,6-diamine
CID 112854680
2-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5,11-dimethylpyrido[4,3-b][1,4]benzodiazepin-6-one
CID 118352305
2-[6-[(3-hydroxycyclohexyl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284560
4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
CID 150763425

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one?
The IUPAC name of 1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one (CID 169086840) is 1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one.
What is the SMILES notation for 1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one?
The canonical SMILES for 1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one is Cc1c/c(=N\c2cc(N[C@H]3CC[C@@H](O)C3)ncn2)n(O)c2c1C(=O)NC21CCCCC1.
What is the InChIKey of 1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one?
The InChIKey is ZYYZDIZAROYAEX-NNHKJVDYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-13-9-18(26-17-11-16(23-12-24-17)25-14-5-6-15(29)10-14)28(31)20-19(13)21(30)27-22(20)7-3-2-4-8-22/h9,11-12,14-15,29,31H,2-8,10H2,1H3,(H,27,30)(H,23,24,25)/b26-18+/t14-,15+/m0/s1.
What are the key properties of 1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one?
1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one has a molecular weight of 424.51 g/mol, XLogP of 2.28, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[6-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrimidin-4-yl]imino-4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one is sourced from PubChem (CID 169086840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).