N-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

C26H23FN8O — CID 174004997

IUPACN-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Nc2nc(NC(=CN)/C=N/C)ncc2-c2ccc3cccnc3c2)c1
InChIInChI=1S/C26H23FN8O/c1-3-24(36)32-18-8-9-21(27)23(12-18)34-25-20(15-31-26(35-25)33-19(13-28)14-29-2)17-7-6-16-5-4-10-30-22(16)11-17/h3-15H,1,28H2,2H3,(H,32,36)(H2,31,33,34,35)/b19-13?,29-14+
InChIKeyJCPSMMIAOXIFPG-MPVBMTQJSA-N
MW482.52 g/mol
LogP4.61
Rot. Bonds8

About N-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

N-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 174004997) has the molecular formula C26H23FN8O and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
PubChem CID174004997
Molecular FormulaC26H23FN8O
Molecular Weight482.52 g/mol
Exact Mass482.20
IUPAC NameN-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Nc2nc(NC(=CN)/C=N/C)ncc2-c2ccc3cccnc3c2)c1
InChIInChI=1S/C26H23FN8O/c1-3-24(36)32-18-8-9-21(27)23(12-18)34-25-20(15-31-26(35-25)33-19(13-28)14-29-2)17-7-6-16-5-4-10-30-22(16)11-17/h3-15H,1,28H2,2H3,(H,32,36)(H2,31,33,34,35)/b19-13?,29-14+
InChIKeyJCPSMMIAOXIFPG-MPVBMTQJSA-N
XLogP4.61
TPSA130.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide;ethane
CID 163281320
N-[3-[[2-[[(E)-1-amino-3-(2-hydroxyethylimino)prop-1-en-2-yl]amino]-5-(4-bromo-3-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281321
N-[3-[[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-4-(dimethylamino)phenyl]prop-2-enamide
CID 163280695
N-[3-[[2-[[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]amino]-5-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281439
2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-(3-ethyl-5-fluorophenyl)pyrimidine-2,4-diamine
CID 163281315
N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[(3-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281532
N-[3-[[5-(3-bromo-4-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281428
N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-methyl-4-pyridinyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280854
N-[3-[[5-(4-chloro-3-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
CID 163281298
N-[4-fluoro-3-[[2-[(1-methylimidazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280429
N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163280676
2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-4-N-[4-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-5-chloropyrimidine-2,4-diamine
CID 163280746

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (CID 174004997) is N-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(NC(=CN)/C=N/C)ncc2-c2ccc3cccnc3c2)c1.
What is the InChIKey of N-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The InChIKey is JCPSMMIAOXIFPG-MPVBMTQJSA-N. The full InChI is InChI=1S/C26H23FN8O/c1-3-24(36)32-18-8-9-21(27)23(12-18)34-25-20(15-31-26(35-25)33-19(13-28)14-29-2)17-7-6-16-5-4-10-30-22(16)11-17/h3-15H,1,28H2,2H3,(H,32,36)(H2,31,33,34,35)/b19-13?,29-14+.
What are the key properties of N-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
N-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 482.52 g/mol, XLogP of 4.61, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-5-quinolin-7-ylpyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 174004997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).