2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride

C48H41Cl3N10O4 — CID 160606190

IUPAC2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccc4ccccc4c3)n2)c1.COc1ccc(N)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C24H20ClN5O2.C21H18ClN5O.C3H3ClO/c1-3-22(31)27-18-10-11-21(32-2)20(13-18)29-24-26-14-19(25)23(30-24)28-17-9-8-15-6-4-5-7-16(15)12-17;1-28-19-9-7-15(23)11-18(19)26-21-24-12-17(22)20(27-21)25-16-8-6-13-4-2-3-5-14(13)10-16;1-2-3(4)5/h3-14H,1H2,2H3,(H,27,31)(H2,26,28,29,30);2-12H,23H2,1H3,(H2,24,25,26,27);2H,1H2
InChIKeyREWZOZDMSCYYKB-UHFFFAOYSA-N
MW928.28 g/mol
LogP12.20
Rot. Bonds13

About 2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride

2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 160606190) has the molecular formula C48H41Cl3N10O4 and a molecular weight of 928.28 g/mol. Its IUPAC name is 2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID160606190
Molecular FormulaC48H41Cl3N10O4
Molecular Weight928.28 g/mol
Exact Mass926.24
IUPAC Name2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccc4ccccc4c3)n2)c1.COc1ccc(N)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2)n1
InChIInChI=1S/C24H20ClN5O2.C21H18ClN5O.C3H3ClO/c1-3-22(31)27-18-10-11-21(32-2)20(13-18)29-24-26-14-19(25)23(30-24)28-17-9-8-15-6-4-5-7-16(15)12-17;1-28-19-9-7-15(23)11-18(19)26-21-24-12-17(22)20(27-21)25-16-8-6-13-4-2-3-5-14(13)10-16;1-2-3(4)5/h3-14H,1H2,2H3,(H,27,31)(H2,26,28,29,30);2-12H,23H2,1H3,(H2,24,25,26,27);2H,1H2
InChIKeyREWZOZDMSCYYKB-UHFFFAOYSA-N
XLogP12.20
TPSA190.33 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500928.28
LogP ≤ 512.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 121371233
N-[3-[[5-chloro-4-[2-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 87055353
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 70977785
N-[3-[[5-chloro-4-[4-[2-(dimethylamino)ethoxy]-2-ethylanilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 146246575
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
CID 123398439
N-[2-[(1-acetylpiperazin-1-ium-1-yl)methoxy]-5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130472884
N-[5-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-2-[[4-(dimethylamino)piperidin-4-yl]methoxy]phenyl]prop-2-enamide
CID 130472923
(E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 131969691
1-[2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]phenyl]ethanol
CID 118601808
(E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 121371244
N-[3-[[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-(2-methoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 161476240

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of 2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride (CID 160606190) is 2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for 2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for 2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccc4ccccc4c3)n2)c1.COc1ccc(N)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2)n1.
What is the InChIKey of 2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is REWZOZDMSCYYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2.C21H18ClN5O.C3H3ClO/c1-3-22(31)27-18-10-11-21(32-2)20(13-18)29-24-26-14-19(25)23(30-24)28-17-9-8-15-6-4-5-7-16(15)12-17;1-28-19-9-7-15(23)11-18(19)26-21-24-12-17(22)20(27-21)25-16-8-6-13-4-2-3-5-14(13)10-16;1-2-3(4)5/h3-14H,1H2,2H3,(H,27,31)(H2,26,28,29,30);2-12H,23H2,1H3,(H2,24,25,26,27);2H,1H2.
What are the key properties of 2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride?
2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 928.28 g/mol, XLogP of 12.20, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 160606190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).