5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C19H16ClFN6O — CID 44621247

IUPAC5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(-c4ccoc4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C19H16ClFN6O/c1-10-5-16(15(21)7-13(10)12-3-4-28-9-12)23-19-22-8-14(20)18(25-19)24-17-6-11(2)26-27-17/h3-9H,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyLPQDIYZHFVWIMW-UHFFFAOYSA-N
MW398.83 g/mol
LogP5.36
Rot. Bonds5

About 5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 44621247) has the molecular formula C19H16ClFN6O and a molecular weight of 398.83 g/mol. Its IUPAC name is 5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID44621247
Molecular FormulaC19H16ClFN6O
Molecular Weight398.83 g/mol
Exact Mass398.11
IUPAC Name5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(-c4ccoc4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C19H16ClFN6O/c1-10-5-16(15(21)7-13(10)12-3-4-28-9-12)23-19-22-8-14(20)18(25-19)24-17-6-11(2)26-27-17/h3-9H,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyLPQDIYZHFVWIMW-UHFFFAOYSA-N
XLogP5.36
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.83
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 44621247) is 5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cc(C)c(-c4ccoc4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is LPQDIYZHFVWIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O/c1-10-5-16(15(21)7-13(10)12-3-4-28-9-12)23-19-22-8-14(20)18(25-19)24-17-6-11(2)26-27-17/h3-9H,1-2H3,(H3,22,23,24,25,26,27).
What are the key properties of 5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 398.83 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-fluoro-4-(furan-3-yl)-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44621247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).