[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone

C25H24N10O3S2 — CID 118629365

IUPAC[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone
SMILESCc1csc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@@H]6C[C@H](C5)N6C(=O)c5cn[nH]n5)nc34)cn2)n1
InChIInChI=1S/C25H24N10O3S2/c1-12-11-39-24(30-12)18-4-3-13(8-27-18)17-9-29-35-22(26)21(40(2,37)38)20(31-23(17)35)14-5-15-7-16(6-14)34(15)25(36)19-10-28-33-32-19/h3-4,8-11,14-16H,5-7,26H2,1-2H3,(H,28,32,33)/t14?,15-,16+
InChIKeyBGKOIUBDAVSVHE-MQVJKMGUSA-N
MW576.67 g/mol
LogP2.49
Rot. Bonds5

About [(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone

[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone (PubChem CID 118629365) has the molecular formula C25H24N10O3S2 and a molecular weight of 576.67 g/mol. Its IUPAC name is [(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone
PubChem CID118629365
Molecular FormulaC25H24N10O3S2
Molecular Weight576.67 g/mol
Exact Mass576.15
IUPAC Name[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone
SMILESCc1csc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@@H]6C[C@H](C5)N6C(=O)c5cn[nH]n5)nc34)cn2)n1
InChIInChI=1S/C25H24N10O3S2/c1-12-11-39-24(30-12)18-4-3-13(8-27-18)17-9-29-35-22(26)21(40(2,37)38)20(31-23(17)35)14-5-15-7-16(6-14)34(15)25(36)19-10-28-33-32-19/h3-4,8-11,14-16H,5-7,26H2,1-2H3,(H,28,32,33)/t14?,15-,16+
InChIKeyBGKOIUBDAVSVHE-MQVJKMGUSA-N
XLogP2.49
TPSA178.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone (CID 118629365) is [(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone is Cc1csc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@@H]6C[C@H](C5)N6C(=O)c5cn[nH]n5)nc34)cn2)n1.
What is the InChIKey of [(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is BGKOIUBDAVSVHE-MQVJKMGUSA-N. The full InChI is InChI=1S/C25H24N10O3S2/c1-12-11-39-24(30-12)18-4-3-13(8-27-18)17-9-29-35-22(26)21(40(2,37)38)20(31-23(17)35)14-5-15-7-16(6-14)34(15)25(36)19-10-28-33-32-19/h3-4,8-11,14-16H,5-7,26H2,1-2H3,(H,28,32,33)/t14?,15-,16+.
What are the key properties of [(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone?
[(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 576.67 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[7-amino-6-methylsulfonyl-3-[6-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-6-azabicyclo[3.1.1]heptan-6-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 118629365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).