[4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C33H39N5O — CID 135896448

IUPAC[4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2n(n1)[C@@H](c1ccccc1)C[C@H](c1ccccc1)N2)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C33H39N5O/c39-32(36-11-13-37(14-12-36)33-20-23-15-24(21-33)17-25(16-23)22-33)29-19-31-34-28(26-7-3-1-4-8-26)18-30(38(31)35-29)27-9-5-2-6-10-27/h1-10,19,23-25,28,30,34H,11-18,20-22H2/t23?,24?,25?,28-,30-,33?/m1/s1
InChIKeyOWUINTCBNUFMTE-UFHJSVPCSA-N
MW521.71 g/mol
LogP5.76
Rot. Bonds4

About [4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

[4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 135896448) has the molecular formula C33H39N5O and a molecular weight of 521.71 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID135896448
Molecular FormulaC33H39N5O
Molecular Weight521.71 g/mol
Exact Mass521.32
IUPAC Name[4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2n(n1)[C@@H](c1ccccc1)C[C@H](c1ccccc1)N2)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C33H39N5O/c39-32(36-11-13-37(14-12-36)33-20-23-15-24(21-33)17-25(16-23)22-33)29-19-31-34-28(26-7-3-1-4-8-26)18-30(38(31)35-29)27-9-5-2-6-10-27/h1-10,19,23-25,28,30,34H,11-18,20-22H2/t23?,24?,25?,28-,30-,33?/m1/s1
InChIKeyOWUINTCBNUFMTE-UFHJSVPCSA-N
XLogP5.76
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone with MolForge

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Related Compounds

[4-(1-adamantyl)piperazin-1-yl]-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135896457
[4-(1-adamantyl)piperazin-1-yl]-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 4917212
[4-(1-adamantyl)piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 4917119
(4-methylpiperazin-1-yl)-[(5R,7S)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135984481
furan-2-yl-[4-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazin-1-yl]methanone
CID 135652585
(5R,7R)-N-(1-adamantyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136695620
[(5R,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 136754944
(5S,7R)-N-methyl-5,7-diphenyl-N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136858983
(4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136900088
[(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 1126903
(4-benzylpiperazin-1-yl)-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135948706
[4-(1-adamantyl)piperazin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 56904026

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 135896448) is [4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2n(n1)[C@@H](c1ccccc1)C[C@H](c1ccccc1)N2)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is OWUINTCBNUFMTE-UFHJSVPCSA-N. The full InChI is InChI=1S/C33H39N5O/c39-32(36-11-13-37(14-12-36)33-20-23-15-24(21-33)17-25(16-23)22-33)29-19-31-34-28(26-7-3-1-4-8-26)18-30(38(31)35-29)27-9-5-2-6-10-27/h1-10,19,23-25,28,30,34H,11-18,20-22H2/t23?,24?,25?,28-,30-,33?/m1/s1.
What are the key properties of [4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 521.71 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)piperazin-1-yl]-[(5R,7R)-5,7-diphenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 135896448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).