2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine

C24H30N6 — CID 154566539

IUPAC2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine
SMILESCn1nc2c(c1-c1ccccc1)CCN(Cc1cnc(N3CCCCC3)nc1)CC2
InChIInChI=1S/C24H30N6/c1-28-23(20-8-4-2-5-9-20)21-10-14-29(15-11-22(21)27-28)18-19-16-25-24(26-17-19)30-12-6-3-7-13-30/h2,4-5,8-9,16-17H,3,6-7,10-15,18H2,1H3
InChIKeyQXNOOBUBBNLJRF-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.47
Rot. Bonds4

About 2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine

2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine (PubChem CID 154566539) has the molecular formula C24H30N6 and a molecular weight of 402.55 g/mol. Its IUPAC name is 2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine
PubChem CID154566539
Molecular FormulaC24H30N6
Molecular Weight402.55 g/mol
Exact Mass402.25
IUPAC Name2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine
SMILESCn1nc2c(c1-c1ccccc1)CCN(Cc1cnc(N3CCCCC3)nc1)CC2
InChIInChI=1S/C24H30N6/c1-28-23(20-8-4-2-5-9-20)21-10-14-29(15-11-22(21)27-28)18-19-16-25-24(26-17-19)30-12-6-3-7-13-30/h2,4-5,8-9,16-17H,3,6-7,10-15,18H2,1H3
InChIKeyQXNOOBUBBNLJRF-UHFFFAOYSA-N
XLogP3.47
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-6-[(1-methylimidazol-2-yl)methyl]-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine
CID 146039988
4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole
CID 154565148
2-methyl-3-phenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole
CID 146491613
[5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-2-propoxyphenyl]methanol
CID 154817417
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154571143
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one
CID 146044180
N-methyl-5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 154570688
N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine
CID 154565286
4-(2-methylphenyl)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 46954560
4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 77080425
(5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154569882
(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone
CID 146040428

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine?
The IUPAC name of 2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine (CID 154566539) is 2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine.
What is the SMILES notation for 2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine?
The canonical SMILES for 2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine is Cn1nc2c(c1-c1ccccc1)CCN(Cc1cnc(N3CCCCC3)nc1)CC2.
What is the InChIKey of 2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine?
The InChIKey is QXNOOBUBBNLJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6/c1-28-23(20-8-4-2-5-9-20)21-10-14-29(15-11-22(21)27-28)18-19-16-25-24(26-17-19)30-12-6-3-7-13-30/h2,4-5,8-9,16-17H,3,6-7,10-15,18H2,1H3.
What are the key properties of 2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine?
2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine has a molecular weight of 402.55 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-6-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine is sourced from PubChem (CID 154566539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).