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

C28H35N9O2 — CID 169086892

IUPAC2-[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
SMILESCc1c/c(=N\c2cc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cn3)ncn2)n(O)c2c1C(=O)NC21CCCCC1
InChIInChI=1S/C28H35N9O2/c1-17-11-24(37(39)26-25(17)27(38)35-28(26)9-5-4-6-10-28)34-23-12-22(30-16-31-23)33-21-8-7-20(13-29-21)36-14-18(2)32-19(3)15-36/h7-8,11-13,16,18-19,32,39H,4-6,9-10,14-15H2,1-3H3,(H,35,38)(H,29,30,31,33)/b34-24+/t18-,19+
InChIKeyUMDSYWLUVLAFPA-RGALSMHNSA-N
MW529.65 g/mol
LogP3.28
Rot. Bonds4

About 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

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 (PubChem CID 169086892) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID169086892
Molecular FormulaC28H35N9O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC Name2-[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
SMILESCc1c/c(=N\c2cc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cn3)ncn2)n(O)c2c1C(=O)NC21CCCCC1
InChIInChI=1S/C28H35N9O2/c1-17-11-24(37(39)26-25(17)27(38)35-28(26)9-5-4-6-10-28)34-23-12-22(30-16-31-23)33-21-8-7-20(13-29-21)36-14-18(2)32-19(3)15-36/h7-8,11-13,16,18-19,32,39H,4-6,9-10,14-15H2,1-3H3,(H,35,38)(H,29,30,31,33)/b34-24+/t18-,19+
InChIKeyUMDSYWLUVLAFPA-RGALSMHNSA-N
XLogP3.28
TPSA132.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-hydroxy-4-methyl-2-(7H-purin-6-ylimino)spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
CID 163547605
14-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-3,11,13,15-tetrazatricyclo[9.7.0.012,17]octadeca-1(18),12,14,16-tetraen-2-one
CID 126571441
4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
CID 129071350
8-cyclopentyl-2-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-6-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22329819
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
N-[5-methyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071779
(3R,5S)-1-(6-tert-butyl-3-pyridinyl)-3,5-dimethylpiperazine
CID 135253699
4-methylspiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
CID 150763425
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
N-[5-chloro-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide
CID 129071754
N-[5-(3-methylpiperidin-1-yl)-2-pyridinyl]propanamide
CID 113030760

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c/c(=N\c2cc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cn3)ncn2)n(O)c2c1C(=O)NC21CCCCC1.
What is the InChIKey of 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?
The InChIKey is UMDSYWLUVLAFPA-RGALSMHNSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-17-11-24(37(39)26-25(17)27(38)35-28(26)9-5-4-6-10-28)34-23-12-22(30-16-31-23)33-21-8-7-20(13-29-21)36-14-18(2)32-19(3)15-36/h7-8,11-13,16,18-19,32,39H,4-6,9-10,14-15H2,1-3H3,(H,35,38)(H,29,30,31,33)/b34-24+/t18-,19+.
What are the key properties of 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?
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 has a molecular weight of 529.65 g/mol, XLogP of 3.28, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169086892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).