N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide

C21H30N6O2 — CID 172659813

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)c1ncc(C(=O)N[C@H]2C[C@H]3CN(CCn4cccn4)C[C@H]3C[C@@H]2O)cn1
InChIInChI=1S/C21H30N6O2/c1-14(2)20-22-10-17(11-23-20)21(29)25-18-8-15-12-26(13-16(15)9-19(18)28)6-7-27-5-3-4-24-27/h3-5,10-11,14-16,18-19,28H,6-9,12-13H2,1-2H3,(H,25,29)/t15-,16+,18-,19-/m0/s1
InChIKeyKBKFMXLOLSRIAG-NBMJBFSESA-N
MW398.51 g/mol
LogP1.30
Rot. Bonds6

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 172659813) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID172659813
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)c1ncc(C(=O)N[C@H]2C[C@H]3CN(CCn4cccn4)C[C@H]3C[C@@H]2O)cn1
InChIInChI=1S/C21H30N6O2/c1-14(2)20-22-10-17(11-23-20)21(29)25-18-8-15-12-26(13-16(15)9-19(18)28)6-7-27-5-3-4-24-27/h3-5,10-11,14-16,18-19,28H,6-9,12-13H2,1-2H3,(H,25,29)/t15-,16+,18-,19-/m0/s1
InChIKeyKBKFMXLOLSRIAG-NBMJBFSESA-N
XLogP1.30
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide (CID 172659813) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide is CC(C)c1ncc(C(=O)N[C@H]2C[C@H]3CN(CCn4cccn4)C[C@H]3C[C@@H]2O)cn1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is KBKFMXLOLSRIAG-NBMJBFSESA-N. The full InChI is InChI=1S/C21H30N6O2/c1-14(2)20-22-10-17(11-23-20)21(29)25-18-8-15-12-26(13-16(15)9-19(18)28)6-7-27-5-3-4-24-27/h3-5,10-11,14-16,18-19,28H,6-9,12-13H2,1-2H3,(H,25,29)/t15-,16+,18-,19-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 172659813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).