2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine

C19H23ClFN7 — CID 163281076

IUPAC2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine
SMILESN/C=C(\C=N\C1CCCCC1)Nc1ncc(Cl)c(Nc2cc(N)ccc2F)n1
InChIInChI=1S/C19H23ClFN7/c20-15-11-25-19(26-14(9-22)10-24-13-4-2-1-3-5-13)28-18(15)27-17-8-12(23)6-7-16(17)21/h6-11,13H,1-5,22-23H2,(H2,25,26,27,28)/b14-9+,24-10+
InChIKeyWYUPWZMTKHLEPC-ZRRYWOCVSA-N
MW403.89 g/mol
LogP4.21
Rot. Bonds6

About 2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine

2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine (PubChem CID 163281076) has the molecular formula C19H23ClFN7 and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine
PubChem CID163281076
Molecular FormulaC19H23ClFN7
Molecular Weight403.89 g/mol
Exact Mass403.17
IUPAC Name2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine
SMILESN/C=C(\C=N\C1CCCCC1)Nc1ncc(Cl)c(Nc2cc(N)ccc2F)n1
InChIInChI=1S/C19H23ClFN7/c20-15-11-25-19(26-14(9-22)10-24-13-4-2-1-3-5-13)28-18(15)27-17-8-12(23)6-7-16(17)21/h6-11,13H,1-5,22-23H2,(H2,25,26,27,28)/b14-9+,24-10+
InChIKeyWYUPWZMTKHLEPC-ZRRYWOCVSA-N
XLogP4.21
TPSA114.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
5-chloro-4-N-(2-fluoro-5-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80755789
4-N-(5-bromo-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine
CID 80788273
3-N-(5-bromo-2-chloropyrimidin-4-yl)-4-fluorobenzene-1,3-diamine
CID 175582785
1-(5-amino-2-fluorophenyl)-3-cyclohexylurea
CID 16777424
cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331174
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-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]-2-fluoroprop-2-enamide
CID 163281014
3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331578
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

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine (CID 163281076) is 2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine is N/C=C(\C=N\C1CCCCC1)Nc1ncc(Cl)c(Nc2cc(N)ccc2F)n1.
What is the InChIKey of 2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine?
The InChIKey is WYUPWZMTKHLEPC-ZRRYWOCVSA-N. The full InChI is InChI=1S/C19H23ClFN7/c20-15-11-25-19(26-14(9-22)10-24-13-4-2-1-3-5-13)28-18(15)27-17-8-12(23)6-7-16(17)21/h6-11,13H,1-5,22-23H2,(H2,25,26,27,28)/b14-9+,24-10+.
What are the key properties of 2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine?
2-N-[(E)-1-amino-3-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine has a molecular weight of 403.89 g/mol, XLogP of 4.21, 6 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-cyclohexyliminoprop-1-en-2-yl]-4-N-(5-amino-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine is sourced from PubChem (CID 163281076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).