4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

C29H32N8O2 — CID 46869451

IUPAC4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N3CCCC3)c2)c1
InChIInChI=1S/C29H32N8O2/c1-36(2)17-24(35-28-23-10-6-9-22(27(30)38)26(23)32-18-33-28)19-7-5-8-21(15-19)34-29(39)20-11-12-31-25(16-20)37-13-3-4-14-37/h5-12,15-16,18,24H,3-4,13-14,17H2,1-2H3,(H2,30,38)(H,34,39)(H,32,33,35)
InChIKeyVWYGEDAFWDXUMQ-UHFFFAOYSA-N
MW524.63 g/mol
LogP3.69
Rot. Bonds9

About 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 46869451) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID46869451
Molecular FormulaC29H32N8O2
Molecular Weight524.63 g/mol
Exact Mass524.26
IUPAC Name4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N3CCCC3)c2)c1
InChIInChI=1S/C29H32N8O2/c1-36(2)17-24(35-28-23-10-6-9-22(27(30)38)26(23)32-18-33-28)19-7-5-8-21(15-19)34-29(39)20-11-12-31-25(16-20)37-13-3-4-14-37/h5-12,15-16,18,24H,3-4,13-14,17H2,1-2H3,(H2,30,38)(H,34,39)(H,32,33,35)
InChIKeyVWYGEDAFWDXUMQ-UHFFFAOYSA-N
XLogP3.69
TPSA129.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 46869451) is 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is CN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N3CCCC3)c2)c1.
What is the InChIKey of 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is VWYGEDAFWDXUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-36(2)17-24(35-28-23-10-6-9-22(27(30)38)26(23)32-18-33-28)19-7-5-8-21(15-19)34-29(39)20-11-12-31-25(16-20)37-13-3-4-14-37/h5-12,15-16,18,24H,3-4,13-14,17H2,1-2H3,(H2,30,38)(H,34,39)(H,32,33,35).
What are the key properties of 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-1-[3-[(2-pyrrolidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 46869451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).