N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C19H22N6O2S — CID 175642407

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1cc2ncc(C(=O)N[C@H]3C[C@H]4CN(c5nccs5)C[C@H]4C[C@@H]3O)cn2n1
InChIInChI=1S/C19H22N6O2S/c1-11-4-17-21-7-14(10-25(17)23-11)18(27)22-15-5-12-8-24(19-20-2-3-28-19)9-13(12)6-16(15)26/h2-4,7,10,12-13,15-16,26H,5-6,8-9H2,1H3,(H,22,27)/t12-,13+,15-,16-/m0/s1
InChIKeyHYCMEWKSCYOTLT-XRGAULLZSA-N
MW398.49 g/mol
LogP1.50
Rot. Bonds3

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 175642407) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID175642407
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1cc2ncc(C(=O)N[C@H]3C[C@H]4CN(c5nccs5)C[C@H]4C[C@@H]3O)cn2n1
InChIInChI=1S/C19H22N6O2S/c1-11-4-17-21-7-14(10-25(17)23-11)18(27)22-15-5-12-8-24(19-20-2-3-28-19)9-13(12)6-16(15)26/h2-4,7,10,12-13,15-16,26H,5-6,8-9H2,1H3,(H,22,27)/t12-,13+,15-,16-/m0/s1
InChIKeyHYCMEWKSCYOTLT-XRGAULLZSA-N
XLogP1.50
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 175642407) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1cc2ncc(C(=O)N[C@H]3C[C@H]4CN(c5nccs5)C[C@H]4C[C@@H]3O)cn2n1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HYCMEWKSCYOTLT-XRGAULLZSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-11-4-17-21-7-14(10-25(17)23-11)18(27)22-15-5-12-8-24(19-20-2-3-28-19)9-13(12)6-16(15)26/h2-4,7,10,12-13,15-16,26H,5-6,8-9H2,1H3,(H,22,27)/t12-,13+,15-,16-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(1,3-thiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 175642407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).