N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide

C25H20F2N4O5 — CID 151893556

IUPACN-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ncc2oc(C(=O)c3c(F)c(OC)cc(OC)c3F)cc2n1
InChIInChI=1S/C25H20F2N4O5/c1-5-19(32)29-13-8-6-7-12(2)23(13)31-25-28-11-18-14(30-25)9-17(36-18)24(33)20-21(26)15(34-3)10-16(35-4)22(20)27/h5-11H,1H2,2-4H3,(H,29,32)(H,28,30,31)
InChIKeySRFZGVIUTMUBLJ-UHFFFAOYSA-N
MW494.45 g/mol
LogP4.93
Rot. Bonds8

About N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide

N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 151893556) has the molecular formula C25H20F2N4O5 and a molecular weight of 494.45 g/mol. Its IUPAC name is N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
PubChem CID151893556
Molecular FormulaC25H20F2N4O5
Molecular Weight494.45 g/mol
Exact Mass494.14
IUPAC NameN-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C)c1Nc1ncc2oc(C(=O)c3c(F)c(OC)cc(OC)c3F)cc2n1
InChIInChI=1S/C25H20F2N4O5/c1-5-19(32)29-13-8-6-7-12(2)23(13)31-25-28-11-18-14(30-25)9-17(36-18)24(33)20-21(26)15(34-3)10-16(35-4)22(20)27/h5-11H,1H2,2-4H3,(H,29,32)(H,28,30,31)
InChIKeySRFZGVIUTMUBLJ-UHFFFAOYSA-N
XLogP4.93
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-cyclopropyl-4-fluoro-3-methoxy-5-[[2-[2-methyl-6-(prop-2-enoylamino)anilino]pyrimidin-5-yl]oxymethyl]benzamide
CID 134457625
[5-(3-amino-2-methylanilino)furo[2,3-c]pyridin-2-yl]-(2,6-difluoro-3,5-dimethoxyphenyl)methanone
CID 175849226
N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[2,3-d]pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 155058445
N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
CID 154928073
N-[2-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-(methylamino)furo[2,3-c]pyridin-5-yl]amino]-5-(methoxymethyl)-3-methylphenyl]prop-2-enamide
CID 154928092
N-[2-[[6-(2-chloro-6-iodo-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-fluorophenyl]prop-2-enamide
CID 152954744
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
CID 135181077
2-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 175849231

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (CID 151893556) is N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1ncc2oc(C(=O)c3c(F)c(OC)cc(OC)c3F)cc2n1.
What is the InChIKey of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
The InChIKey is SRFZGVIUTMUBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O5/c1-5-19(32)29-13-8-6-7-12(2)23(13)31-25-28-11-18-14(30-25)9-17(36-18)24(33)20-21(26)15(34-3)10-16(35-4)22(20)27/h5-11H,1H2,2-4H3,(H,29,32)(H,28,30,31).
What are the key properties of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?
N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 494.45 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)furo[3,2-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 151893556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).