[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone

C25H33N7O — CID 46954195

IUPAC[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCC(c3nc(NC(C)C)ncc3-c3ccncc3)CC2)n[nH]1
InChIInChI=1S/C25H33N7O/c1-16(2)13-20-14-22(31-30-20)24(33)32-11-7-19(8-12-32)23-21(18-5-9-26-10-6-18)15-27-25(29-23)28-17(3)4/h5-6,9-10,14-17,19H,7-8,11-13H2,1-4H3,(H,30,31)(H,27,28,29)
InChIKeyPHHMWGMPBCVBME-UHFFFAOYSA-N
MW447.59 g/mol
LogP4.30
Rot. Bonds7

About [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone

[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 46954195) has the molecular formula C25H33N7O and a molecular weight of 447.59 g/mol. Its IUPAC name is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID46954195
Molecular FormulaC25H33N7O
Molecular Weight447.59 g/mol
Exact Mass447.27
IUPAC Name[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CCC(c3nc(NC(C)C)ncc3-c3ccncc3)CC2)n[nH]1
InChIInChI=1S/C25H33N7O/c1-16(2)13-20-14-22(31-30-20)24(33)32-11-7-19(8-12-32)23-21(18-5-9-26-10-6-18)15-27-25(29-23)28-17(3)4/h5-6,9-10,14-17,19H,7-8,11-13H2,1-4H3,(H,30,31)(H,27,28,29)
InChIKeyPHHMWGMPBCVBME-UHFFFAOYSA-N
XLogP4.30
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone (CID 46954195) is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone is CC(C)Cc1cc(C(=O)N2CCC(c3nc(NC(C)C)ncc3-c3ccncc3)CC2)n[nH]1.
What is the InChIKey of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is PHHMWGMPBCVBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O/c1-16(2)13-20-14-22(31-30-20)24(33)32-11-7-19(8-12-32)23-21(18-5-9-26-10-6-18)15-27-25(29-23)28-17(3)4/h5-6,9-10,14-17,19H,7-8,11-13H2,1-4H3,(H,30,31)(H,27,28,29).
What are the key properties of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone?
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 447.59 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[2-(propan-2-ylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 46954195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).