4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide

C27H22ClN5O3 — CID 155518000

IUPAC4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide
SMILESC=CC(=O)Nc1ccc(-c2nc(Cl)cc(Nc3ccc(C(=O)Nc4ccc(OC)cc4)cc3)n2)cc1
InChIInChI=1S/C27H22ClN5O3/c1-3-25(34)30-20-8-4-17(5-9-20)26-32-23(28)16-24(33-26)29-19-10-6-18(7-11-19)27(35)31-21-12-14-22(36-2)15-13-21/h3-16H,1H2,2H3,(H,30,34)(H,31,35)(H,29,32,33)
InChIKeyJYDHVDYQHDGIEG-UHFFFAOYSA-N
MW499.96 g/mol
LogP5.93
Rot. Bonds8

About 4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide

4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide (PubChem CID 155518000) has the molecular formula C27H22ClN5O3 and a molecular weight of 499.96 g/mol. Its IUPAC name is 4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide
PubChem CID155518000
Molecular FormulaC27H22ClN5O3
Molecular Weight499.96 g/mol
Exact Mass499.14
IUPAC Name4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide
SMILESC=CC(=O)Nc1ccc(-c2nc(Cl)cc(Nc3ccc(C(=O)Nc4ccc(OC)cc4)cc3)n2)cc1
InChIInChI=1S/C27H22ClN5O3/c1-3-25(34)30-20-8-4-17(5-9-20)26-32-23(28)16-24(33-26)29-19-10-6-18(7-11-19)27(35)31-21-12-14-22(36-2)15-13-21/h3-16H,1H2,2H3,(H,30,34)(H,31,35)(H,29,32,33)
InChIKeyJYDHVDYQHDGIEG-UHFFFAOYSA-N
XLogP5.93
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.96
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-cyclohexyl-2-({4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl}formamido)-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
CID 23648340
2,4-Bisanilinopyrimidine, 42
CID 44224097
N-{4-[(2-Chlorophenyl)(Pyrimidin-4-Yl)carbamoyl]phenyl}-4-Methoxybenzamide
CID 105539834
N-(4-{[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino}phenyl)-3-methoxybenzamide
CID 27478437
1,8-Naphthyridin-2(1H)-one deriv. 9p
CID 5328730
N-{2,4-bis[(4-ethoxyphenyl)amino]-6-methylpyrimidin-5-yl}-3-fluorobenzamide
CID 15990250
N-{2,4-bis[(4-ethoxyphenyl)amino]-6-methylpyrimidin-5-yl}-4-methylbenzamide
CID 15990297
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide
CID 44532687
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide
CID 44532688
2-chloro-N-[2-[[4-[6-(4-methoxyanilino)pyrimidin-4-yl]benzoyl]amino]ethyl]benzamide
CID 122190826
(E)-3-(3-methoxyphenyl)-1-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]prop-2-en-1-one
CID 127044910
3-chloro-N-[1-[4-(4-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134798732

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide (CID 155518000) is 4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide is C=CC(=O)Nc1ccc(-c2nc(Cl)cc(Nc3ccc(C(=O)Nc4ccc(OC)cc4)cc3)n2)cc1.
What is the InChIKey of 4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide?
The InChIKey is JYDHVDYQHDGIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O3/c1-3-25(34)30-20-8-4-17(5-9-20)26-32-23(28)16-24(33-26)29-19-10-6-18(7-11-19)27(35)31-21-12-14-22(36-2)15-13-21/h3-16H,1H2,2H3,(H,30,34)(H,31,35)(H,29,32,33).
What are the key properties of 4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide?
4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide has a molecular weight of 499.96 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-2-[4-(prop-2-enoylamino)phenyl]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 155518000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).