4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide

C26H26ClN5O4 — CID 134457566

IUPAC4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
SMILESC=CC(=O)Nc1ccc(C)cc1Nc1ncc(OCc2cc(C(=O)NC3CC3)cc(OC)c2Cl)cn1
InChIInChI=1S/C26H26ClN5O4/c1-4-23(33)31-20-8-5-15(2)9-21(20)32-26-28-12-19(13-29-26)36-14-17-10-16(11-22(35-3)24(17)27)25(34)30-18-6-7-18/h4-5,8-13,18H,1,6-7,14H2,2-3H3,(H,30,34)(H,31,33)(H,28,29,32)
InChIKeyJSCHRCBHMIJXHA-UHFFFAOYSA-N
MW507.98 g/mol
LogP4.79
Rot. Bonds10

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

4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide (PubChem CID 134457566) has the molecular formula C26H26ClN5O4 and a molecular weight of 507.98 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
PubChem CID134457566
Molecular FormulaC26H26ClN5O4
Molecular Weight507.98 g/mol
Exact Mass507.17
IUPAC Name4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
SMILESC=CC(=O)Nc1ccc(C)cc1Nc1ncc(OCc2cc(C(=O)NC3CC3)cc(OC)c2Cl)cn1
InChIInChI=1S/C26H26ClN5O4/c1-4-23(33)31-20-8-5-15(2)9-21(20)32-26-28-12-19(13-29-26)36-14-17-10-16(11-22(35-3)24(17)27)25(34)30-18-6-7-18/h4-5,8-13,18H,1,6-7,14H2,2-3H3,(H,30,34)(H,31,33)(H,28,29,32)
InChIKeyJSCHRCBHMIJXHA-UHFFFAOYSA-N
XLogP4.79
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-cyclopropyl-3-[[2-[3-(dimethylamino)-2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzamide
CID 134457577
N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
CID 134457625
2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 134457615
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-[[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-(4-chloro-2-methoxy-5-methylanilino)-N-cyclohexylpyrimidine-5-carboxamide
CID 109250448
2-(4-chloro-2-methylanilino)-N-cyclopropylpyrimidine-5-carboxamide
CID 109247377
5-N-cyclopropyl-3-N-(2,4-dimethoxyphenyl)pyridine-3,5-dicarboxamide
CID 109101658
N-(4-hydroxycyclohexyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 86911892
N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-1-fluoroethenyl]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 142350992
N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90331330

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide?
The IUPAC name of 4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide (CID 134457566) is 4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide is C=CC(=O)Nc1ccc(C)cc1Nc1ncc(OCc2cc(C(=O)NC3CC3)cc(OC)c2Cl)cn1.
What is the InChIKey of 4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide?
The InChIKey is JSCHRCBHMIJXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4/c1-4-23(33)31-20-8-5-15(2)9-21(20)32-26-28-12-19(13-29-26)36-14-17-10-16(11-22(35-3)24(17)27)25(34)30-18-6-7-18/h4-5,8-13,18H,1,6-7,14H2,2-3H3,(H,30,34)(H,31,33)(H,28,29,32).
What are the key properties of 4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide?
4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide has a molecular weight of 507.98 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide is sourced from PubChem (CID 134457566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).