5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C24H27FN8O2S — CID 169155866

IUPAC5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2cc(C)[nH]n2)c(C2CC2)c(-c2cnn(C)c2)n1)c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C24H27FN8O2S/c1-5-33(19-9-8-17(11-18(19)25)36(4,34)35)24-28-22(16-12-26-32(3)13-16)21(15-6-7-15)23(29-24)27-20-10-14(2)30-31-20/h8-13,15H,5-7H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyKSCKNXBMQPNORZ-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.23
Rot. Bonds8

About 5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 169155866) has the molecular formula C24H27FN8O2S and a molecular weight of 510.60 g/mol. Its IUPAC name is 5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID169155866
Molecular FormulaC24H27FN8O2S
Molecular Weight510.60 g/mol
Exact Mass510.20
IUPAC Name5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2cc(C)[nH]n2)c(C2CC2)c(-c2cnn(C)c2)n1)c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C24H27FN8O2S/c1-5-33(19-9-8-17(11-18(19)25)36(4,34)35)24-28-22(16-12-26-32(3)13-16)21(15-6-7-15)23(29-24)27-20-10-14(2)30-31-20/h8-13,15H,5-7H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyKSCKNXBMQPNORZ-UHFFFAOYSA-N
XLogP4.23
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 169155866) is 5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is CCN(c1nc(Nc2cc(C)[nH]n2)c(C2CC2)c(-c2cnn(C)c2)n1)c1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of 5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is KSCKNXBMQPNORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O2S/c1-5-33(19-9-8-17(11-18(19)25)36(4,34)35)24-28-22(16-12-26-32(3)13-16)21(15-6-7-15)23(29-24)27-20-10-14(2)30-31-20/h8-13,15H,5-7H2,1-4H3,(H2,27,28,29,30,31).
What are the key properties of 5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 510.60 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-N-ethyl-2-N-(2-fluoro-4-methylsulfonylphenyl)-6-(1-methylpyrazol-4-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 169155866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).