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

C18H19ClFN7 — CID 163280746

IUPAC2-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
SMILESC=CC(=C)Nc1ccc(Nc2nc(NC(/C=N/C)=C/N)ncc2Cl)c(F)c1
InChIInChI=1S/C18H19ClFN7/c1-4-11(2)24-12-5-6-16(15(20)7-12)26-17-14(19)10-23-18(27-17)25-13(8-21)9-22-3/h4-10,24H,1-2,21H2,3H3,(H2,23,25,26,27)/b13-8+,22-9+
InChIKeyNTNXPDVPGKFFJA-XMOATJFTSA-N
MW387.85 g/mol
LogP4.04
Rot. Bonds8

About 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

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 (PubChem CID 163280746) has the molecular formula C18H19ClFN7 and a molecular weight of 387.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID163280746
Molecular FormulaC18H19ClFN7
Molecular Weight387.85 g/mol
Exact Mass387.14
IUPAC Name2-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
SMILESC=CC(=C)Nc1ccc(Nc2nc(NC(/C=N/C)=C/N)ncc2Cl)c(F)c1
InChIInChI=1S/C18H19ClFN7/c1-4-11(2)24-12-5-6-16(15(20)7-12)26-17-14(19)10-23-18(27-17)25-13(8-21)9-22-3/h4-10,24H,1-2,21H2,3H3,(H2,23,25,26,27)/b13-8+,22-9+
InChIKeyNTNXPDVPGKFFJA-XMOATJFTSA-N
XLogP4.04
TPSA100.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine
CID 163281076
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
4-N-(5-amino-2-fluorophenyl)-2-N-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-5-(cyclohexen-1-yl)pyrimidine-2,4-diamine
CID 163280605
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
5-chloro-4-N-(4-chloro-2-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80800384
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-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide
CID 90331344
5-chloro-4-N-(2-fluoro-5-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80755789
ethyl N-[4-[(5-chloropyrimidin-2-yl)amino]-3-fluorophenyl]carbamate
CID 155161968
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
5-chloro-4-N-(4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761316

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=C)Nc1ccc(Nc2nc(NC(/C=N/C)=C/N)ncc2Cl)c(F)c1.
What is the InChIKey of 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?
The InChIKey is NTNXPDVPGKFFJA-XMOATJFTSA-N. The full InChI is InChI=1S/C18H19ClFN7/c1-4-11(2)24-12-5-6-16(15(20)7-12)26-17-14(19)10-23-18(27-17)25-13(8-21)9-22-3/h4-10,24H,1-2,21H2,3H3,(H2,23,25,26,27)/b13-8+,22-9+.
What are the key properties of 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?
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 has a molecular weight of 387.85 g/mol, XLogP of 4.04, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163280746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).