4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine

C27H38FN7 — CID 142841301

IUPAC4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine
SMILESCCCC(CCC)N1CCCC1.Cc1cc(Nc2ccc(Nc3ccncc3)c(F)c2)nc(N)n1
InChIInChI=1S/C16H15FN6.C11H23N/c1-10-8-15(23-16(18)20-10)22-12-2-3-14(13(17)9-12)21-11-4-6-19-7-5-11;1-3-7-11(8-4-2)12-9-5-6-10-12/h2-9H,1H3,(H,19,21)(H3,18,20,22,23);11H,3-10H2,1-2H3
InChIKeyYMOIRDTXSHCHQX-UHFFFAOYSA-N
MW479.65 g/mol
LogP6.44
Rot. Bonds9

About 4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine

4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine (PubChem CID 142841301) has the molecular formula C27H38FN7 and a molecular weight of 479.65 g/mol. Its IUPAC name is 4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine.

Molecular Properties

Compound Name4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine
PubChem CID142841301
Molecular FormulaC27H38FN7
Molecular Weight479.65 g/mol
Exact Mass479.32
IUPAC Name4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine
SMILESCCCC(CCC)N1CCCC1.Cc1cc(Nc2ccc(Nc3ccncc3)c(F)c2)nc(N)n1
InChIInChI=1S/C16H15FN6.C11H23N/c1-10-8-15(23-16(18)20-10)22-12-2-3-14(13(17)9-12)21-11-4-6-19-7-5-11;1-3-7-11(8-4-2)12-9-5-6-10-12/h2-9H,1H3,(H,19,21)(H3,18,20,22,23);11H,3-10H2,1-2H3
InChIKeyYMOIRDTXSHCHQX-UHFFFAOYSA-N
XLogP6.44
TPSA91.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine with MolForge

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Related Compounds

4-N-(3-fluoro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112726031
ethane;4-N-(3-fluoro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 143338862
4-N-(2,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 2730124
2-fluoro-1-N-pyridin-4-ylbenzene-1,4-diamine
CID 157044293
4-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-6-methylpyrimidine-2,4-diamine
CID 72913524
4-N-[4-[(2-amino-3-prop-1-en-2-yl-4-pyridinyl)amino]-3-fluorophenyl]-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 143132217
4-N-[4-(dimethylamino)phenyl]-6-methylpyrimidine-2,4-diamine
CID 80790051
1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 53048031
4-N-(2,4-difluorophenyl)-2-methyl-6-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112878913
4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
CID 80842205
2-(2-amino-6-anilinopyrimidin-4-yl)-4-(2-fluoro-4-methylanilino)phenol
CID 142680330
N-(4-fluoro-3-methylphenyl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80919313

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine?
The IUPAC name of 4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine (CID 142841301) is 4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine.
What is the SMILES notation for 4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine?
The canonical SMILES for 4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine is CCCC(CCC)N1CCCC1.Cc1cc(Nc2ccc(Nc3ccncc3)c(F)c2)nc(N)n1.
What is the InChIKey of 4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine?
The InChIKey is YMOIRDTXSHCHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6.C11H23N/c1-10-8-15(23-16(18)20-10)22-12-2-3-14(13(17)9-12)21-11-4-6-19-7-5-11;1-3-7-11(8-4-2)12-9-5-6-10-12/h2-9H,1H3,(H,19,21)(H3,18,20,22,23);11H,3-10H2,1-2H3.
What are the key properties of 4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine?
4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine has a molecular weight of 479.65 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-fluoro-4-(pyridin-4-ylamino)phenyl]-6-methylpyrimidine-2,4-diamine;1-heptan-4-ylpyrrolidine is sourced from PubChem (CID 142841301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).