2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline

C23H27N7 — CID 177177243

IUPAC2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline
SMILESCc1n[nH]c(C)c1-c1cc(C2CCN(Cc3nc(C)c4ccccc4n3)CC2)[nH]n1
InChIInChI=1S/C23H27N7/c1-14-18-6-4-5-7-19(18)25-22(24-14)13-30-10-8-17(9-11-30)20-12-21(29-28-20)23-15(2)26-27-16(23)3/h4-7,12,17H,8-11,13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyHGKONFDUOXUJAI-UHFFFAOYSA-N
MW401.52 g/mol
LogP4.05
Rot. Bonds4

About 2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline

2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline (PubChem CID 177177243) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline.

Molecular Properties

Compound Name2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline
PubChem CID177177243
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline
SMILESCc1n[nH]c(C)c1-c1cc(C2CCN(Cc3nc(C)c4ccccc4n3)CC2)[nH]n1
InChIInChI=1S/C23H27N7/c1-14-18-6-4-5-7-19(18)25-22(24-14)13-30-10-8-17(9-11-30)20-12-21(29-28-20)23-15(2)26-27-16(23)3/h4-7,12,17H,8-11,13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyHGKONFDUOXUJAI-UHFFFAOYSA-N
XLogP4.05
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline?
The IUPAC name of 2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline (CID 177177243) is 2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline.
What is the SMILES notation for 2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline?
The canonical SMILES for 2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline is Cc1n[nH]c(C)c1-c1cc(C2CCN(Cc3nc(C)c4ccccc4n3)CC2)[nH]n1.
What is the InChIKey of 2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline?
The InChIKey is HGKONFDUOXUJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-14-18-6-4-5-7-19(18)25-22(24-14)13-30-10-8-17(9-11-30)20-12-21(29-28-20)23-15(2)26-27-16(23)3/h4-7,12,17H,8-11,13H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline?
2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline has a molecular weight of 401.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-methylquinazoline is sourced from PubChem (CID 177177243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).