1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone

C22H32N6O2 — CID 51725471

IUPAC1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)n2ncc(C(=O)N3CCN(CC(=O)N4C[C@H](C)C[C@H](C)C4)CC3)c2n1
InChIInChI=1S/C22H32N6O2/c1-15-9-16(2)13-27(12-15)20(29)14-25-5-7-26(8-6-25)22(30)19-11-23-28-18(4)10-17(3)24-21(19)28/h10-11,15-16H,5-9,12-14H2,1-4H3/t15-,16+
InChIKeyXUJYNFSCLSZPNX-IYBDPMFKSA-N
MW412.54 g/mol
LogP1.61
Rot. Bonds3

About 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 51725471) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID51725471
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)n2ncc(C(=O)N3CCN(CC(=O)N4C[C@H](C)C[C@H](C)C4)CC3)c2n1
InChIInChI=1S/C22H32N6O2/c1-15-9-16(2)13-27(12-15)20(29)14-25-5-7-26(8-6-25)22(30)19-11-23-28-18(4)10-17(3)24-21(19)28/h10-11,15-16H,5-9,12-14H2,1-4H3/t15-,16+
InChIKeyXUJYNFSCLSZPNX-IYBDPMFKSA-N
XLogP1.61
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 42952771
3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide
CID 171680337
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-morpholin-4-ylmethanone
CID 17060260
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680164
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427136
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441921
N-(2-chlorophenyl)-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]acetamide
CID 39624781
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441922
4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 34977953
2-[4-(2,3-dimethylbenzoyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 51257088
2-[4-(6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 25379341
2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 51257092

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone (CID 51725471) is 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone is Cc1cc(C)n2ncc(C(=O)N3CCN(CC(=O)N4C[C@H](C)C[C@H](C)C4)CC3)c2n1.
What is the InChIKey of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is XUJYNFSCLSZPNX-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-15-9-16(2)13-27(12-15)20(29)14-25-5-7-26(8-6-25)22(30)19-11-23-28-18(4)10-17(3)24-21(19)28/h10-11,15-16H,5-9,12-14H2,1-4H3/t15-,16+.
What are the key properties of 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone?
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 412.54 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 51725471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).