2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine

C27H35FN6 — CID 137400387

IUPAC2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine
SMILESC=C(Nc1cc(CC)ncn1)N(C)c1nc(-c2cccc(C(C)(C)F)c2)ccc1N(C)CCC
InChIInChI=1S/C27H35FN6/c1-8-15-33(6)24-14-13-23(20-11-10-12-21(16-20)27(4,5)28)32-26(24)34(7)19(3)31-25-17-22(9-2)29-18-30-25/h10-14,16-18H,3,8-9,15H2,1-2,4-7H3,(H,29,30,31)
InChIKeyYWAWJJRDYPWAKY-UHFFFAOYSA-N
MW462.62 g/mol
LogP6.17
Rot. Bonds10

About 2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine

2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine (PubChem CID 137400387) has the molecular formula C27H35FN6 and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine
PubChem CID137400387
Molecular FormulaC27H35FN6
Molecular Weight462.62 g/mol
Exact Mass462.29
IUPAC Name2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine
SMILESC=C(Nc1cc(CC)ncn1)N(C)c1nc(-c2cccc(C(C)(C)F)c2)ccc1N(C)CCC
InChIInChI=1S/C27H35FN6/c1-8-15-33(6)24-14-13-23(20-11-10-12-21(16-20)27(4,5)28)32-26(24)34(7)19(3)31-25-17-22(9-2)29-18-30-25/h10-14,16-18H,3,8-9,15H2,1-2,4-7H3,(H,29,30,31)
InChIKeyYWAWJJRDYPWAKY-UHFFFAOYSA-N
XLogP6.17
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine?
The IUPAC name of 2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine (CID 137400387) is 2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine.
What is the SMILES notation for 2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine?
The canonical SMILES for 2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine is C=C(Nc1cc(CC)ncn1)N(C)c1nc(-c2cccc(C(C)(C)F)c2)ccc1N(C)CCC.
What is the InChIKey of 2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine?
The InChIKey is YWAWJJRDYPWAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6/c1-8-15-33(6)24-14-13-23(20-11-10-12-21(16-20)27(4,5)28)32-26(24)34(7)19(3)31-25-17-22(9-2)29-18-30-25/h10-14,16-18H,3,8-9,15H2,1-2,4-7H3,(H,29,30,31).
What are the key properties of 2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine?
2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine has a molecular weight of 462.62 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(6-ethylpyrimidin-4-yl)amino]ethenyl]-6-[3-(2-fluoropropan-2-yl)phenyl]-2-N,3-N-dimethyl-3-N-propylpyridine-2,3-diamine is sourced from PubChem (CID 137400387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).