[(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

C26H29N9O4S — CID 67295208

IUPAC[(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(OC4CCC4)nc3)cnn2c1N
InChIInChI=1S/C26H29N9O4S/c1-40(37,38)22-21(15-9-16-6-7-17(10-15)34(16)26(36)24-29-13-30-33-24)32-25-19(12-31-35(25)23(22)27)14-5-8-20(28-11-14)39-18-3-2-4-18/h5,8,11-13,15-18H,2-4,6-7,9-10,27H2,1H3,(H,29,30,33)/t15?,16-,17+
InChIKeyZLKIMUIFJSUCRQ-ALOPSCKCSA-N
MW563.64 g/mol
LogP2.38
Rot. Bonds6

About [(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 67295208) has the molecular formula C26H29N9O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID67295208
Molecular FormulaC26H29N9O4S
Molecular Weight563.64 g/mol
Exact Mass563.21
IUPAC Name[(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(OC4CCC4)nc3)cnn2c1N
InChIInChI=1S/C26H29N9O4S/c1-40(37,38)22-21(15-9-16-6-7-17(10-15)34(16)26(36)24-29-13-30-33-24)32-25-19(12-31-35(25)23(22)27)14-5-8-20(28-11-14)39-18-3-2-4-18/h5,8,11-13,15-18H,2-4,6-7,9-10,27H2,1H3,(H,29,30,33)/t15?,16-,17+
InChIKeyZLKIMUIFJSUCRQ-ALOPSCKCSA-N
XLogP2.38
TPSA174.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 67295208) is [(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(OC4CCC4)nc3)cnn2c1N.
What is the InChIKey of [(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is ZLKIMUIFJSUCRQ-ALOPSCKCSA-N. The full InChI is InChI=1S/C26H29N9O4S/c1-40(37,38)22-21(15-9-16-6-7-17(10-15)34(16)26(36)24-29-13-30-33-24)32-25-19(12-31-35(25)23(22)27)14-5-8-20(28-11-14)39-18-3-2-4-18/h5,8,11-13,15-18H,2-4,6-7,9-10,27H2,1H3,(H,29,30,33)/t15?,16-,17+.
What are the key properties of [(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 563.64 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-3-(6-cyclobutyloxy-3-pyridinyl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 67295208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).