[(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone

C30H33N7O — CID 71115615

IUPAC[(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone
SMILESNc1cc(C2C[C@H]3CC[C@@H](C2)N3C(=O)C2CCCCN2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C30H33N7O/c31-28-16-27(21-14-22-10-11-23(15-21)36(22)30(38)26-8-4-5-13-32-26)35-29-24(18-34-37(28)29)20-9-12-25(33-17-20)19-6-2-1-3-7-19/h1-3,6-7,9,12,16-18,21-23,26,32H,4-5,8,10-11,13-15,31H2/t21?,22-,23+,26?
InChIKeyGHSHBEBFDYNPID-NEIPFDLNSA-N
MW507.64 g/mol
LogP4.42
Rot. Bonds4

About [(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone

[(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone (PubChem CID 71115615) has the molecular formula C30H33N7O and a molecular weight of 507.64 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone.

Molecular Properties

Compound Name[(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone
PubChem CID71115615
Molecular FormulaC30H33N7O
Molecular Weight507.64 g/mol
Exact Mass507.27
IUPAC Name[(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone
SMILESNc1cc(C2C[C@H]3CC[C@@H](C2)N3C(=O)C2CCCCN2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C30H33N7O/c31-28-16-27(21-14-22-10-11-23(15-21)36(22)30(38)26-8-4-5-13-32-26)35-29-24(18-34-37(28)29)20-9-12-25(33-17-20)19-6-2-1-3-7-19/h1-3,6-7,9,12,16-18,21-23,26,32H,4-5,8,10-11,13-15,31H2/t21?,22-,23+,26?
InChIKeyGHSHBEBFDYNPID-NEIPFDLNSA-N
XLogP4.42
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone?
The IUPAC name of [(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone (CID 71115615) is [(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone.
What is the SMILES notation for [(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone?
The canonical SMILES for [(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone is Nc1cc(C2C[C@H]3CC[C@@H](C2)N3C(=O)C2CCCCN2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of [(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone?
The InChIKey is GHSHBEBFDYNPID-NEIPFDLNSA-N. The full InChI is InChI=1S/C30H33N7O/c31-28-16-27(21-14-22-10-11-23(15-21)36(22)30(38)26-8-4-5-13-32-26)35-29-24(18-34-37(28)29)20-9-12-25(33-17-20)19-6-2-1-3-7-19/h1-3,6-7,9,12,16-18,21-23,26,32H,4-5,8,10-11,13-15,31H2/t21?,22-,23+,26?.
What are the key properties of [(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone?
[(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone has a molecular weight of 507.64 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-2-ylmethanone is sourced from PubChem (CID 71115615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).