2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine

C15H21F2N7 — CID 69281491

IUPAC2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine
SMILESCNc1nc(Nc2cnn(C3CCC(F)(F)CC3)c2C)ncc1N
InChIInChI=1S/C15H21F2N7/c1-9-12(22-14-20-7-11(18)13(19-2)23-14)8-21-24(9)10-3-5-15(16,17)6-4-10/h7-8,10H,3-6,18H2,1-2H3,(H2,19,20,22,23)
InChIKeyKTZQNWHERPBJRB-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.10
Rot. Bonds4

About 2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine

2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine (PubChem CID 69281491) has the molecular formula C15H21F2N7 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine
PubChem CID69281491
Molecular FormulaC15H21F2N7
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Name2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine
SMILESCNc1nc(Nc2cnn(C3CCC(F)(F)CC3)c2C)ncc1N
InChIInChI=1S/C15H21F2N7/c1-9-12(22-14-20-7-11(18)13(19-2)23-14)8-21-24(9)10-3-5-15(16,17)6-4-10/h7-8,10H,3-6,18H2,1-2H3,(H2,19,20,22,23)
InChIKeyKTZQNWHERPBJRB-UHFFFAOYSA-N
XLogP3.10
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine?
The IUPAC name of 2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine (CID 69281491) is 2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine.
What is the SMILES notation for 2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine?
The canonical SMILES for 2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine is CNc1nc(Nc2cnn(C3CCC(F)(F)CC3)c2C)ncc1N.
What is the InChIKey of 2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine?
The InChIKey is KTZQNWHERPBJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N7/c1-9-12(22-14-20-7-11(18)13(19-2)23-14)8-21-24(9)10-3-5-15(16,17)6-4-10/h7-8,10H,3-6,18H2,1-2H3,(H2,19,20,22,23).
What are the key properties of 2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine?
2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine has a molecular weight of 337.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(4,4-difluorocyclohexyl)-5-methylpyrazol-4-yl]-4-N-methylpyrimidine-2,4,5-triamine is sourced from PubChem (CID 69281491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).