4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

C24H21ClN6O3 — CID 46869104

IUPAC4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCOc1ncc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1Cl
InChIInChI=1S/C24H21ClN6O3/c1-13(30-22-18-8-4-7-17(21(26)32)20(18)28-12-29-22)14-5-3-6-16(9-14)31-23(33)15-10-19(25)24(34-2)27-11-15/h3-13H,1-2H3,(H2,26,32)(H,31,33)(H,28,29,30)/t13-/m1/s1
InChIKeySHFIJZVQMKWQNN-CYBMUJFWSA-N
MW476.92 g/mol
LogP4.21
Rot. Bonds7

About 4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 46869104) has the molecular formula C24H21ClN6O3 and a molecular weight of 476.92 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID46869104
Molecular FormulaC24H21ClN6O3
Molecular Weight476.92 g/mol
Exact Mass476.14
IUPAC Name4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCOc1ncc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1Cl
InChIInChI=1S/C24H21ClN6O3/c1-13(30-22-18-8-4-7-17(21(26)32)20(18)28-12-29-22)14-5-3-6-16(9-14)31-23(33)15-10-19(25)24(34-2)27-11-15/h3-13H,1-2H3,(H2,26,32)(H,31,33)(H,28,29,30)/t13-/m1/s1
InChIKeySHFIJZVQMKWQNN-CYBMUJFWSA-N
XLogP4.21
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 46869104) is 4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is COc1ncc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1Cl.
What is the InChIKey of 4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is SHFIJZVQMKWQNN-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21ClN6O3/c1-13(30-22-18-8-4-7-17(21(26)32)20(18)28-12-29-22)14-5-3-6-16(9-14)31-23(33)15-10-19(25)24(34-2)27-11-15/h3-13H,1-2H3,(H2,26,32)(H,31,33)(H,28,29,30)/t13-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 476.92 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[(5-chloro-6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 46869104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).