N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide

C26H26FN5O4 — CID 134457625

IUPACN-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2cc(C(=O)NC3CC3)cc(OC)c2F)cn1
InChIInChI=1S/C26H26FN5O4/c1-4-22(33)31-20-7-5-6-15(2)24(20)32-26-28-12-19(13-29-26)36-14-17-10-16(11-21(35-3)23(17)27)25(34)30-18-8-9-18/h4-7,10-13,18H,1,8-9,14H2,2-3H3,(H,30,34)(H,31,33)(H,28,29,32)
InChIKeyASOYPUWFMQRFHE-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.27
Rot. Bonds10

About N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide

N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide (PubChem CID 134457625) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
PubChem CID134457625
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC NameN-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2cc(C(=O)NC3CC3)cc(OC)c2F)cn1
InChIInChI=1S/C26H26FN5O4/c1-4-22(33)31-20-7-5-6-15(2)24(20)32-26-28-12-19(13-29-26)36-14-17-10-16(11-21(35-3)23(17)27)25(34)30-18-8-9-18/h4-7,10-13,18H,1,8-9,14H2,2-3H3,(H,30,34)(H,31,33)(H,28,29,32)
InChIKeyASOYPUWFMQRFHE-UHFFFAOYSA-N
XLogP4.27
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-chloro-N-cyclopropyl-3-methoxy-5-[[2-[5-methyl-2-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
CID 134457566
2,6-dichloro-3,5-dimethoxy-N-[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 134457615
N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 151893556
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-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[2-methyl-6-(prop-2-enoylamino)anilino]-[1,3]oxazolo[5,4-c]pyridine-2-carboxamide
CID 155058518
N-[2-[[3-amino-2-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-c]pyridin-5-yl]amino]-3-methylphenyl]prop-2-enamide
CID 148640236
4-fluoro-3-methoxy-N-methyl-5-[[2-[(6-piperidin-4-yl-3-pyridinyl)amino]pyrimidin-5-yl]oxymethyl]benzamide
CID 90435728
4-chloro-3-[[2-[2-methyl-6-(methylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide;prop-2-enal
CID 142330746
1-[3-[[2-(4-cyclohexylanilino)pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 158882074
3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 118687836
3-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]benzoic acid
CID 122605515

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide?
The IUPAC name of N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide (CID 134457625) is N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide is C=CC(=O)Nc1cccc(C)c1Nc1ncc(OCc2cc(C(=O)NC3CC3)cc(OC)c2F)cn1.
What is the InChIKey of N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide?
The InChIKey is ASOYPUWFMQRFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-4-22(33)31-20-7-5-6-15(2)24(20)32-26-28-12-19(13-29-26)36-14-17-10-16(11-21(35-3)23(17)27)25(34)30-18-8-9-18/h4-7,10-13,18H,1,8-9,14H2,2-3H3,(H,30,34)(H,31,33)(H,28,29,32).
What are the key properties of N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide?
N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide has a molecular weight of 491.52 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide is sourced from PubChem (CID 134457625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).