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

C17H31FN8O — CID 129134756

IUPAC2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1NCCNC1C1CCNCC1NC(=O)C1C(N)NN2C=C(F)CNC12
InChIInChI=1S/C17H31FN8O/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/h8-9,11-16,20-23,25H,2-7,19H2,1H3,(H,24,27)
InChIKeyPLPZXCMCQONULA-UHFFFAOYSA-N
MW382.49 g/mol
LogP-2.51
Rot. Bonds3

About 2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[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-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129134756) has the molecular formula C17H31FN8O and a molecular weight of 382.49 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-hexahydropyrazolo[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-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129134756
Molecular FormulaC17H31FN8O
Molecular Weight382.49 g/mol
Exact Mass382.26
IUPAC Name2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1NCCNC1C1CCNCC1NC(=O)C1C(N)NN2C=C(F)CNC12
InChIInChI=1S/C17H31FN8O/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/h8-9,11-16,20-23,25H,2-7,19H2,1H3,(H,24,27)
InChIKeyPLPZXCMCQONULA-UHFFFAOYSA-N
XLogP-2.51
TPSA118.51 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 5-2.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-6-fluoro-N-[4-(3-methyl-4,5-dihydrotriazol-4-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134498
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
2-amino-N-[4-(1,3-dimethylpyrazolidin-4-yl)piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134340034
2-amino-6-fluoro-N-[4-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134339808
2-amino-N-[4-(2-cyclopropylimidazolidin-1-yl)piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134577653
2-amino-6-fluoro-N-(4-piperidin-1-ylpiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643738
2-amino-N-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643881
2-amino-6-chloro-N-[4-[(3R)-1-methylpyrrolidin-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130279923
2-amino-6-fluoro-N-[4-(3-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644133
2-amino-6-fluoro-N-[4-(4-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643838
N-[4-[(3aR,7aR)-2-methyl-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]piperidin-3-yl]-2-amino-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643866
2-amino-6-chloro-N-[4-[(3R)-oxolan-3-yl]oxypiperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134577718

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-hexahydropyrazolo[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-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129134756) is 2-amino-6-fluoro-N-[4-(3-methylpiperazin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[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-hexahydropyrazolo[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-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1NCCNC1C1CCNCC1NC(=O)C1C(N)NN2C=C(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-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PLPZXCMCQONULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FN8O/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/h8-9,11-16,20-23,25H,2-7,19H2,1H3,(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-hexahydropyrazolo[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-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 382.49 g/mol, XLogP of -2.51, 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-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129134756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).