2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile

C29H27ClN8O3 — CID 174161162

IUPAC2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile
SMILESCn1c(=O)cc(NC(C)(C)c2ncccn2)c2cccc(Nc3cc(C(=O)N4CC5(CCO5)C4)nc(Cl)c3C#N)c21
InChIInChI=1S/C29H27ClN8O3/c1-28(2,27-32-9-5-10-33-27)36-21-13-23(39)37(3)24-17(21)6-4-7-19(24)34-20-12-22(35-25(30)18(20)14-31)26(40)38-15-29(16-38)8-11-41-29/h4-7,9-10,12-13,36H,8,11,15-16H2,1-3H3,(H,34,35)
InChIKeyWUMRFMFXAGWQLS-UHFFFAOYSA-N
MW571.04 g/mol
LogP3.95
Rot. Bonds6

About 2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile

2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile (PubChem CID 174161162) has the molecular formula C29H27ClN8O3 and a molecular weight of 571.04 g/mol. Its IUPAC name is 2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile
PubChem CID174161162
Molecular FormulaC29H27ClN8O3
Molecular Weight571.04 g/mol
Exact Mass570.19
IUPAC Name2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile
SMILESCn1c(=O)cc(NC(C)(C)c2ncccn2)c2cccc(Nc3cc(C(=O)N4CC5(CCO5)C4)nc(Cl)c3C#N)c21
InChIInChI=1S/C29H27ClN8O3/c1-28(2,27-32-9-5-10-33-27)36-21-13-23(39)37(3)24-17(21)6-4-7-19(24)34-20-12-22(35-25(30)18(20)14-31)26(40)38-15-29(16-38)8-11-41-29/h4-7,9-10,12-13,36H,8,11,15-16H2,1-3H3,(H,34,35)
InChIKeyWUMRFMFXAGWQLS-UHFFFAOYSA-N
XLogP3.95
TPSA138.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.04
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile (CID 174161162) is 2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile is Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cccc(Nc3cc(C(=O)N4CC5(CCO5)C4)nc(Cl)c3C#N)c21.
What is the InChIKey of 2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile?
The InChIKey is WUMRFMFXAGWQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN8O3/c1-28(2,27-32-9-5-10-33-27)36-21-13-23(39)37(3)24-17(21)6-4-7-19(24)34-20-12-22(35-25(30)18(20)14-31)26(40)38-15-29(16-38)8-11-41-29/h4-7,9-10,12-13,36H,8,11,15-16H2,1-3H3,(H,34,35).
What are the key properties of 2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile?
2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile has a molecular weight of 571.04 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-8-yl]amino]-6-(1-oxa-6-azaspiro[3.3]heptane-6-carbonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 174161162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).