1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

C27H30N8O3 — CID 67297154

IUPAC1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3cnc(-c4ccn(C)n4)c(C)c3)cnn2c1N
InChIInChI=1S/C27H30N8O3/c1-14-8-17(11-29-24(14)21-6-7-33(3)32-21)20-12-30-35-26(28)23(15(2)37)25(31-27(20)35)16-9-18-4-5-19(10-16)34(18)22(38)13-36/h6-8,11-12,16,18-19,36H,4-5,9-10,13,28H2,1-3H3/t16?,18-,19+
InChIKeyCZZMBZIHMQMZHN-JLYLLQBASA-N
MW514.59 g/mol
LogP2.51
Rot. Bonds5

About 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone

1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (PubChem CID 67297154) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
PubChem CID67297154
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3cnc(-c4ccn(C)n4)c(C)c3)cnn2c1N
InChIInChI=1S/C27H30N8O3/c1-14-8-17(11-29-24(14)21-6-7-33(3)32-21)20-12-30-35-26(28)23(15(2)37)25(31-27(20)35)16-9-18-4-5-19(10-16)34(18)22(38)13-36/h6-8,11-12,16,18-19,36H,4-5,9-10,13,28H2,1-3H3/t16?,18-,19+
InChIKeyCZZMBZIHMQMZHN-JLYLLQBASA-N
XLogP2.51
TPSA144.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone (CID 67297154) is 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3cnc(-c4ccn(C)n4)c(C)c3)cnn2c1N.
What is the InChIKey of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
The InChIKey is CZZMBZIHMQMZHN-JLYLLQBASA-N. The full InChI is InChI=1S/C27H30N8O3/c1-14-8-17(11-29-24(14)21-6-7-33(3)32-21)20-12-30-35-26(28)23(15(2)37)25(31-27(20)35)16-9-18-4-5-19(10-16)34(18)22(38)13-36/h6-8,11-12,16,18-19,36H,4-5,9-10,13,28H2,1-3H3/t16?,18-,19+.
What are the key properties of 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone?
1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone has a molecular weight of 514.59 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-methyl-6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 67297154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).