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

C27H30N8O2 — CID 46869578

IUPAC4-[[2-(dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N(C)C)c2)c1
InChIInChI=1S/C27H30N8O2/c1-34(2)15-22(33-26-21-10-6-9-20(25(28)36)24(21)30-16-31-26)17-7-5-8-19(13-17)32-27(37)18-11-12-29-23(14-18)35(3)4/h5-14,16,22H,15H2,1-4H3,(H2,28,36)(H,32,37)(H,30,31,33)
InChIKeyYFTUDCDZHZYZAB-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.16
Rot. Bonds9

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

4-[[2-(dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 46869578) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID46869578
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name4-[[2-(dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N(C)C)c2)c1
InChIInChI=1S/C27H30N8O2/c1-34(2)15-22(33-26-21-10-6-9-20(25(28)36)24(21)30-16-31-26)17-7-5-8-19(13-17)32-27(37)18-11-12-29-23(14-18)35(3)4/h5-14,16,22H,15H2,1-4H3,(H2,28,36)(H,32,37)(H,30,31,33)
InChIKeyYFTUDCDZHZYZAB-UHFFFAOYSA-N
XLogP3.16
TPSA129.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.16
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-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[2-(dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 46869578) is 4-[[2-(dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[2-(dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[2-(dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is CN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N(C)C)c2)c1.
What is the InChIKey of 4-[[2-(dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is YFTUDCDZHZYZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-34(2)15-22(33-26-21-10-6-9-20(25(28)36)24(21)30-16-31-26)17-7-5-8-19(13-17)32-27(37)18-11-12-29-23(14-18)35(3)4/h5-14,16,22H,15H2,1-4H3,(H2,28,36)(H,32,37)(H,30,31,33).
What are the key properties of 4-[[2-(dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[2-(dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 3.16, 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-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 46869578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).