4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide

C28H31ClN6O4 — CID 134457577

IUPAC4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide
SMILESC=CC(=O)Nc1ccc(N(C)C)c(C)c1Nc1ncc(OCc2cc(C(=O)NC3CC3)cc(OC)c2Cl)cn1
InChIInChI=1S/C28H31ClN6O4/c1-6-24(36)33-21-9-10-22(35(3)4)16(2)26(21)34-28-30-13-20(14-31-28)39-15-18-11-17(12-23(38-5)25(18)29)27(37)32-19-7-8-19/h6,9-14,19H,1,7-8,15H2,2-5H3,(H,32,37)(H,33,36)(H,30,31,34)
InChIKeyBNNKUBJDJQENSI-UHFFFAOYSA-N
MW551.05 g/mol
LogP4.85
Rot. Bonds11

About 4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide

4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide (PubChem CID 134457577) has the molecular formula C28H31ClN6O4 and a molecular weight of 551.05 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide
PubChem CID134457577
Molecular FormulaC28H31ClN6O4
Molecular Weight551.05 g/mol
Exact Mass550.21
IUPAC Name4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide
SMILESC=CC(=O)Nc1ccc(N(C)C)c(C)c1Nc1ncc(OCc2cc(C(=O)NC3CC3)cc(OC)c2Cl)cn1
InChIInChI=1S/C28H31ClN6O4/c1-6-24(36)33-21-9-10-22(35(3)4)16(2)26(21)34-28-30-13-20(14-31-28)39-15-18-11-17(12-23(38-5)25(18)29)27(37)32-19-7-8-19/h6,9-14,19H,1,7-8,15H2,2-5H3,(H,32,37)(H,33,36)(H,30,31,34)
InChIKeyBNNKUBJDJQENSI-UHFFFAOYSA-N
XLogP4.85
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.05
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
CID 134457566
N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
CID 134457625
N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide
CID 146408131
2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 134457615
N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 142350992
4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide
CID 134457741
2-(4-chloro-2-methoxy-5-methylanilino)-N-cyclopentylpyrimidine-5-carboxamide
CID 109249701
N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide
CID 144831809
2-(4-chloro-2-methoxy-5-methylanilino)-N-cyclohexylpyrimidine-5-carboxamide
CID 109250448
N-[2-[4-(dimethylamino)-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]benzamide
CID 155538664
2-(4-chloro-2-methylanilino)-N-cyclopropylpyrimidine-5-carboxamide
CID 109247377
N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 167455003

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide?
The IUPAC name of 4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide (CID 134457577) is 4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide is C=CC(=O)Nc1ccc(N(C)C)c(C)c1Nc1ncc(OCc2cc(C(=O)NC3CC3)cc(OC)c2Cl)cn1.
What is the InChIKey of 4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide?
The InChIKey is BNNKUBJDJQENSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O4/c1-6-24(36)33-21-9-10-22(35(3)4)16(2)26(21)34-28-30-13-20(14-31-28)39-15-18-11-17(12-23(38-5)25(18)29)27(37)32-19-7-8-19/h6,9-14,19H,1,7-8,15H2,2-5H3,(H,32,37)(H,33,36)(H,30,31,34).
What are the key properties of 4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide?
4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide has a molecular weight of 551.05 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide is sourced from PubChem (CID 134457577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).