2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine

C21H30FN7O — CID 134603240

IUPAC2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine
SMILESCC(C)Cc1cc(Nc2nc(C3CC3)nc(N3CCN(C4COC4)CC3)c2F)n[nH]1
InChIInChI=1S/C21H30FN7O/c1-13(2)9-15-10-17(27-26-15)23-20-18(22)21(25-19(24-20)14-3-4-14)29-7-5-28(6-8-29)16-11-30-12-16/h10,13-14,16H,3-9,11-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyKJWZYCGXUKWLBH-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.68
Rot. Bonds7

About 2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine

2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 134603240) has the molecular formula C21H30FN7O and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine
PubChem CID134603240
Molecular FormulaC21H30FN7O
Molecular Weight415.52 g/mol
Exact Mass415.25
IUPAC Name2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine
SMILESCC(C)Cc1cc(Nc2nc(C3CC3)nc(N3CCN(C4COC4)CC3)c2F)n[nH]1
InChIInChI=1S/C21H30FN7O/c1-13(2)9-15-10-17(27-26-15)23-20-18(22)21(25-19(24-20)14-3-4-14)29-7-5-28(6-8-29)16-11-30-12-16/h10,13-14,16H,3-9,11-12H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyKJWZYCGXUKWLBH-UHFFFAOYSA-N
XLogP2.68
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of 2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine (CID 134603240) is 2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine is CC(C)Cc1cc(Nc2nc(C3CC3)nc(N3CCN(C4COC4)CC3)c2F)n[nH]1.
What is the InChIKey of 2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is KJWZYCGXUKWLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN7O/c1-13(2)9-15-10-17(27-26-15)23-20-18(22)21(25-19(24-20)14-3-4-14)29-7-5-28(6-8-29)16-11-30-12-16/h10,13-14,16H,3-9,11-12H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine?
2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 415.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-fluoro-N-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 134603240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).