2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile

C29H31ClN8O2 — CID 174161177

IUPAC2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile
SMILESC[C@@H]1CN(c2cnc(C(C)(C)Nc3cc(=O)n(C)c4c(Nc5ccnc(Cl)c5C#N)cccc34)nc2)C[C@H](C)O1
InChIInChI=1S/C29H31ClN8O2/c1-17-15-38(16-18(2)40-17)19-13-33-28(34-14-19)29(3,4)36-24-11-25(39)37(5)26-20(24)7-6-8-23(26)35-22-9-10-32-27(30)21(22)12-31/h6-11,13-14,17-18,36H,15-16H2,1-5H3,(H,32,35)/t17-,18+
InChIKeyPLTIGIHQZWJYMV-HDICACEKSA-N
MW559.07 g/mol
LogP4.95
Rot. Bonds6

About 2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile (PubChem CID 174161177) has the molecular formula C29H31ClN8O2 and a molecular weight of 559.07 g/mol. Its IUPAC name is 2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile
PubChem CID174161177
Molecular FormulaC29H31ClN8O2
Molecular Weight559.07 g/mol
Exact Mass558.23
IUPAC Name2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile
SMILESC[C@@H]1CN(c2cnc(C(C)(C)Nc3cc(=O)n(C)c4c(Nc5ccnc(Cl)c5C#N)cccc34)nc2)C[C@H](C)O1
InChIInChI=1S/C29H31ClN8O2/c1-17-15-38(16-18(2)40-17)19-13-33-28(34-14-19)29(3,4)36-24-11-25(39)37(5)26-20(24)7-6-8-23(26)35-22-9-10-32-27(30)21(22)12-31/h6-11,13-14,17-18,36H,15-16H2,1-5H3,(H,32,35)/t17-,18+
InChIKeyPLTIGIHQZWJYMV-HDICACEKSA-N
XLogP4.95
TPSA120.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile (CID 174161177) is 2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile is C[C@@H]1CN(c2cnc(C(C)(C)Nc3cc(=O)n(C)c4c(Nc5ccnc(Cl)c5C#N)cccc34)nc2)C[C@H](C)O1.
What is the InChIKey of 2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile?
The InChIKey is PLTIGIHQZWJYMV-HDICACEKSA-N. The full InChI is InChI=1S/C29H31ClN8O2/c1-17-15-38(16-18(2)40-17)19-13-33-28(34-14-19)29(3,4)36-24-11-25(39)37(5)26-20(24)7-6-8-23(26)35-22-9-10-32-27(30)21(22)12-31/h6-11,13-14,17-18,36H,15-16H2,1-5H3,(H,32,35)/t17-,18+.
What are the key properties of 2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile has a molecular weight of 559.07 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 174161177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).