2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C16H31FN8O — CID 129134589

IUPAC2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1CNCN1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C16H31FN8O/c1-9-4-20-8-24(9)12-2-3-19-6-11(12)22-16(26)13-14(18)23-25-7-10(17)5-21-15(13)25/h9-15,19-21,23H,2-8,18H2,1H3,(H,22,26)
InChIKeyKSTPAERJGCLSJV-UHFFFAOYSA-N
MW370.48 g/mol
LogP-2.93
Rot. Bonds3

About 2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129134589) has the molecular formula C16H31FN8O and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129134589
Molecular FormulaC16H31FN8O
Molecular Weight370.48 g/mol
Exact Mass370.26
IUPAC Name2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1CNCN1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C16H31FN8O/c1-9-4-20-8-24(9)12-2-3-19-6-11(12)22-16(26)13-14(18)23-25-7-10(17)5-21-15(13)25/h9-15,19-21,23H,2-8,18H2,1H3,(H,22,26)
InChIKeyKSTPAERJGCLSJV-UHFFFAOYSA-N
XLogP-2.93
TPSA109.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 5-2.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129134589) is 2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1CNCN1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12.
What is the InChIKey of 2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KSTPAERJGCLSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FN8O/c1-9-4-20-8-24(9)12-2-3-19-6-11(12)22-16(26)13-14(18)23-25-7-10(17)5-21-15(13)25/h9-15,19-21,23H,2-8,18H2,1H3,(H,22,26).
What are the key properties of 2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 370.48 g/mol, XLogP of -2.93, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-(5-methylimidazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129134589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).