[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

C17H24N6O2 — CID 56914003

IUPAC[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCc1cc2ncc(C(=O)N3CC[C@H]4NCCC[C@]4(CO)C3)c(N)n2n1
InChIInChI=1S/C17H24N6O2/c1-11-7-14-20-8-12(15(18)23(14)21-11)16(25)22-6-3-13-17(9-22,10-24)4-2-5-19-13/h7-8,13,19,24H,2-6,9-10,18H2,1H3/t13-,17-/m1/s1
InChIKeyKFUYOTBHHYXEOD-CXAGYDPISA-N
MW344.42 g/mol
LogP0.20
Rot. Bonds2

About [(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone

[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (PubChem CID 56914003) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is [(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
PubChem CID56914003
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
SMILESCc1cc2ncc(C(=O)N3CC[C@H]4NCCC[C@]4(CO)C3)c(N)n2n1
InChIInChI=1S/C17H24N6O2/c1-11-7-14-20-8-12(15(18)23(14)21-11)16(25)22-6-3-13-17(9-22,10-24)4-2-5-19-13/h7-8,13,19,24H,2-6,9-10,18H2,1H3/t13-,17-/m1/s1
InChIKeyKFUYOTBHHYXEOD-CXAGYDPISA-N
XLogP0.20
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The IUPAC name of [(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone (CID 56914003) is [(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone.
What is the SMILES notation for [(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The canonical SMILES for [(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is Cc1cc2ncc(C(=O)N3CC[C@H]4NCCC[C@]4(CO)C3)c(N)n2n1.
What is the InChIKey of [(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
The InChIKey is KFUYOTBHHYXEOD-CXAGYDPISA-N. The full InChI is InChI=1S/C17H24N6O2/c1-11-7-14-20-8-12(15(18)23(14)21-11)16(25)22-6-3-13-17(9-22,10-24)4-2-5-19-13/h7-8,13,19,24H,2-6,9-10,18H2,1H3/t13-,17-/m1/s1.
What are the key properties of [(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone?
[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone has a molecular weight of 344.42 g/mol, XLogP of 0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone is sourced from PubChem (CID 56914003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).