2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile

C26H24ClN7O — CID 135385343

IUPAC2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
SMILESCn1c(=O)cc(NC(C)(C)c2ncc(C3CC3)cn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIInChI=1S/C26H24ClN7O/c1-26(2,25-30-13-16(14-31-25)15-4-5-15)33-21-11-23(35)34(3)22-7-6-17(10-18(21)22)32-20-8-9-29-24(27)19(20)12-28/h6-11,13-15,33H,4-5H2,1-3H3,(H,29,32)
InChIKeyNSEPTCJLWMVQFB-UHFFFAOYSA-N
MW485.98 g/mol
LogP5.22
Rot. Bonds6

About 2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile (PubChem CID 135385343) has the molecular formula C26H24ClN7O and a molecular weight of 485.98 g/mol. Its IUPAC name is 2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
PubChem CID135385343
Molecular FormulaC26H24ClN7O
Molecular Weight485.98 g/mol
Exact Mass485.17
IUPAC Name2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
SMILESCn1c(=O)cc(NC(C)(C)c2ncc(C3CC3)cn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIInChI=1S/C26H24ClN7O/c1-26(2,25-30-13-16(14-31-25)15-4-5-15)33-21-11-23(35)34(3)22-7-6-17(10-18(21)22)32-20-8-9-29-24(27)19(20)12-28/h6-11,13-15,33H,4-5H2,1-3H3,(H,29,32)
InChIKeyNSEPTCJLWMVQFB-UHFFFAOYSA-N
XLogP5.22
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.98
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile (CID 135385343) is 2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile is Cn1c(=O)cc(NC(C)(C)c2ncc(C3CC3)cn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21.
What is the InChIKey of 2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?
The InChIKey is NSEPTCJLWMVQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O/c1-26(2,25-30-13-16(14-31-25)15-4-5-15)33-21-11-23(35)34(3)22-7-6-17(10-18(21)22)32-20-8-9-29-24(27)19(20)12-28/h6-11,13-15,33H,4-5H2,1-3H3,(H,29,32).
What are the key properties of 2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile has a molecular weight of 485.98 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135385343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).