1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C28H29N11O2 — CID 67294407

IUPAC1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(-c4cnn(C)c4)nc3)cnn2c1N
InChIInChI=1S/C28H29N11O2/c1-14(40)24-25(16-7-18-4-5-19(8-16)38(18)28(41)22-9-23(29)36-35-22)34-27-20(12-33-39(27)26(24)30)15-3-6-21(31-10-15)17-11-32-37(2)13-17/h3,6,9-13,16,18-19H,4-5,7-8,30H2,1-2H3,(H3,29,35,36)/t16?,18-,19+
InChIKeyOKOJIVBGOMJPHD-JLYLLQBASA-N
MW551.62 g/mol
LogP2.83
Rot. Bonds5

About 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 67294407) has the molecular formula C28H29N11O2 and a molecular weight of 551.62 g/mol. Its IUPAC name is 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID67294407
Molecular FormulaC28H29N11O2
Molecular Weight551.62 g/mol
Exact Mass551.25
IUPAC Name1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(-c4cnn(C)c4)nc3)cnn2c1N
InChIInChI=1S/C28H29N11O2/c1-14(40)24-25(16-7-18-4-5-19(8-16)38(18)28(41)22-9-23(29)36-35-22)34-27-20(12-33-39(27)26(24)30)15-3-6-21(31-10-15)17-11-32-37(2)13-17/h3,6,9-13,16,18-19H,4-5,7-8,30H2,1-2H3,(H3,29,35,36)/t16?,18-,19+
InChIKeyOKOJIVBGOMJPHD-JLYLLQBASA-N
XLogP2.83
TPSA179.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 67294407) is 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2cc(N)n[nH]2)nc2c(-c3ccc(-c4cnn(C)c4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is OKOJIVBGOMJPHD-JLYLLQBASA-N. The full InChI is InChI=1S/C28H29N11O2/c1-14(40)24-25(16-7-18-4-5-19(8-16)38(18)28(41)22-9-23(29)36-35-22)34-27-20(12-33-39(27)26(24)30)15-3-6-21(31-10-15)17-11-32-37(2)13-17/h3,6,9-13,16,18-19H,4-5,7-8,30H2,1-2H3,(H3,29,35,36)/t16?,18-,19+.
What are the key properties of 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 551.62 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[(1R,5S)-8-(3-amino-1H-pyrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 67294407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).