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

C17H33FN8O — CID 134340032

IUPAC2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1NCCNC1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C17H33FN8O/c1-9-14(22-5-4-21-9)11-2-3-20-7-12(11)24-17(27)13-15(19)25-26-8-10(18)6-23-16(13)26/h9-16,20-23,25H,2-8,19H2,1H3,(H,24,27)
InChIKeyYOAAFCXBBRCWGJ-UHFFFAOYSA-N
MW384.50 g/mol
LogP-2.98
Rot. Bonds3

About 2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-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-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134340032) has the molecular formula C17H33FN8O and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-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-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134340032
Molecular FormulaC17H33FN8O
Molecular Weight384.50 g/mol
Exact Mass384.28
IUPAC Name2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1NCCNC1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12
InChIInChI=1S/C17H33FN8O/c1-9-14(22-5-4-21-9)11-2-3-20-7-12(11)24-17(27)13-15(19)25-26-8-10(18)6-23-16(13)26/h9-16,20-23,25H,2-8,19H2,1H3,(H,24,27)
InChIKeyYOAAFCXBBRCWGJ-UHFFFAOYSA-N
XLogP-2.98
TPSA118.51 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 5-2.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-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-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134340032) is 2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-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-(3-methylpiperazin-2-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-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1NCCNC1C1CCNCC1NC(=O)C1C(N)NN2CC(F)CNC12.
What is the InChIKey of 2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YOAAFCXBBRCWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FN8O/c1-9-14(22-5-4-21-9)11-2-3-20-7-12(11)24-17(27)13-15(19)25-26-8-10(18)6-23-16(13)26/h9-16,20-23,25H,2-8,19H2,1H3,(H,24,27).
What are the key properties of 2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-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-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 384.50 g/mol, XLogP of -2.98, 3 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134340032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).