(E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide

C27H27ClN6O — CID 140813155

IUPAC(E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
SMILESCc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(Nc2cc(Cl)c3ccccc3c2)n1
InChIInChI=1S/C27H27ClN6O/c1-18-10-11-20(31-26(35)9-6-14-34(2)3)17-24(18)32-27-29-13-12-25(33-27)30-21-15-19-7-4-5-8-22(19)23(28)16-21/h4-13,15-17H,14H2,1-3H3,(H,31,35)(H2,29,30,32,33)/b9-6+
InChIKeyYXPPAKJFLNVNOQ-RMKNXTFCSA-N
MW487.01 g/mol
LogP6.14
Rot. Bonds8

About (E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 140813155) has the molecular formula C27H27ClN6O and a molecular weight of 487.01 g/mol. Its IUPAC name is (E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
PubChem CID140813155
Molecular FormulaC27H27ClN6O
Molecular Weight487.01 g/mol
Exact Mass486.19
IUPAC Name(E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
SMILESCc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(Nc2cc(Cl)c3ccccc3c2)n1
InChIInChI=1S/C27H27ClN6O/c1-18-10-11-20(31-26(35)9-6-14-34(2)3)17-24(18)32-27-29-13-12-25(33-27)30-21-15-19-7-4-5-8-22(19)23(28)16-21/h4-13,15-17H,14H2,1-3H3,(H,31,35)(H2,29,30,32,33)/b9-6+
InChIKeyYXPPAKJFLNVNOQ-RMKNXTFCSA-N
XLogP6.14
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.01
LogP ≤ 56.14
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

(E)-N-[3-[[4-[(4-bromonaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-5-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 140813150
(E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 121371244
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25123232
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]benzamide
CID 163563117
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221538
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221473
N-[3-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 161303249
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
3-[4-(dimethylamino)but-2-enoylamino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 76516570
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 157246719
(Z)-N-(3-chloro-4-methylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 92949912
(E)-N-(3-chloro-4-methylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 6239949

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide (CID 140813155) is (E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide is Cc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(Nc2cc(Cl)c3ccccc3c2)n1.
What is the InChIKey of (E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is YXPPAKJFLNVNOQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H27ClN6O/c1-18-10-11-20(31-26(35)9-6-14-34(2)3)17-24(18)32-27-29-13-12-25(33-27)30-21-15-19-7-4-5-8-22(19)23(28)16-21/h4-13,15-17H,14H2,1-3H3,(H,31,35)(H2,29,30,32,33)/b9-6+.
What are the key properties of (E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 487.01 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[4-[(4-chloronaphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 140813155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).