7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile

C25H21N11OS — CID 67294923

IUPAC7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N
InChIInChI=1S/C25H21N11OS/c26-9-17-20(14-7-15-2-3-16(8-14)35(15)25(37)22-30-12-31-34-22)33-23-18(11-32-36(23)21(17)27)13-1-4-19(29-10-13)24-28-5-6-38-24/h1,4-6,10-12,14-16H,2-3,7-8,27H2,(H,30,31,34)/t14?,15-,16+
InChIKeyDHOILXIQAOCWBG-MQVJKMGUSA-N
MW523.59 g/mol
LogP3.04
Rot. Bonds4

About 7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile

7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 67294923) has the molecular formula C25H21N11OS and a molecular weight of 523.59 g/mol. Its IUPAC name is 7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID67294923
Molecular FormulaC25H21N11OS
Molecular Weight523.59 g/mol
Exact Mass523.17
IUPAC Name7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#Cc1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N
InChIInChI=1S/C25H21N11OS/c26-9-17-20(14-7-15-2-3-16(8-14)35(15)25(37)22-30-12-31-34-22)33-23-18(11-32-36(23)21(17)27)13-1-4-19(29-10-13)24-28-5-6-38-24/h1,4-6,10-12,14-16H,2-3,7-8,27H2,(H,30,31,34)/t14?,15-,16+
InChIKeyDHOILXIQAOCWBG-MQVJKMGUSA-N
XLogP3.04
TPSA167.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 67294923) is 7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile is N#Cc1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N.
What is the InChIKey of 7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is DHOILXIQAOCWBG-MQVJKMGUSA-N. The full InChI is InChI=1S/C25H21N11OS/c26-9-17-20(14-7-15-2-3-16(8-14)35(15)25(37)22-30-12-31-34-22)33-23-18(11-32-36(23)21(17)27)13-1-4-19(29-10-13)24-28-5-6-38-24/h1,4-6,10-12,14-16H,2-3,7-8,27H2,(H,30,31,34)/t14?,15-,16+.
What are the key properties of 7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 523.59 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 67294923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).