4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

C25H22ClN5O2 — CID 66762665

IUPAC4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1Cl
InChIInChI=1S/C25H22ClN5O2/c1-14-9-10-17(12-21(14)26)25(33)31-18-6-3-5-16(11-18)15(2)30-24-20-8-4-7-19(23(27)32)22(20)28-13-29-24/h3-13,15H,1-2H3,(H2,27,32)(H,31,33)(H,28,29,30)/t15-/m1/s1
InChIKeySPCDTNUNXCPQPQ-OAHLLOKOSA-N
MW459.94 g/mol
LogP5.12
Rot. Bonds6

About 4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 66762665) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID66762665
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1Cl
InChIInChI=1S/C25H22ClN5O2/c1-14-9-10-17(12-21(14)26)25(33)31-18-6-3-5-16(11-18)15(2)30-24-20-8-4-7-19(23(27)32)22(20)28-13-29-24/h3-13,15H,1-2H3,(H2,27,32)(H,31,33)(H,28,29,30)/t15-/m1/s1
InChIKeySPCDTNUNXCPQPQ-OAHLLOKOSA-N
XLogP5.12
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.94
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 66762665) is 4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is Cc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1Cl.
What is the InChIKey of 4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is SPCDTNUNXCPQPQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-14-9-10-17(12-21(14)26)25(33)31-18-6-3-5-16(11-18)15(2)30-24-20-8-4-7-19(23(27)32)22(20)28-13-29-24/h3-13,15H,1-2H3,(H2,27,32)(H,31,33)(H,28,29,30)/t15-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 459.94 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[(3-chloro-4-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).