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

C23H42FN9O2 — CID 140643988

IUPAC2-amino-6-fluoro-N-[4-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C(=O)C2CCC(C3CCNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CN2)CC1
InChIInChI=1S/C23H42FN9O2/c1-31-6-8-32(9-7-31)23(35)17-3-2-14(10-27-17)16-4-5-26-12-18(16)29-22(34)19-20(25)30-33-13-15(24)11-28-21(19)33/h14-21,26-28,30H,2-13,25H2,1H3,(H,29,34)
InChIKeyNXLGNPXINCGNAJ-UHFFFAOYSA-N
MW495.65 g/mol
LogP-2.79
Rot. Bonds4

About 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-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-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643988) has the molecular formula C23H42FN9O2 and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-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-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643988
Molecular FormulaC23H42FN9O2
Molecular Weight495.65 g/mol
Exact Mass495.34
IUPAC Name2-amino-6-fluoro-N-[4-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C(=O)C2CCC(C3CCNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CN2)CC1
InChIInChI=1S/C23H42FN9O2/c1-31-6-8-32(9-7-31)23(35)17-3-2-14(10-27-17)16-4-5-26-12-18(16)29-22(34)19-20(25)30-33-13-15(24)11-28-21(19)33/h14-21,26-28,30H,2-13,25H2,1H3,(H,29,34)
InChIKeyNXLGNPXINCGNAJ-UHFFFAOYSA-N
XLogP-2.79
TPSA130.03 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 5-2.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

2-amino-4-cyclooctyl-6-fluoro-N-[5-fluoro-4-[4-(3,3,4-trimethylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123248589
2-amino-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123368489
2-amino-3a-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123449670
3,3-diamino-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]propanamide
CID 123973656
2-amino-6-fluoro-N-[1-methyl-4-(1-methylpiperidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133546
2-amino-6-fluoro-N-[4-(1-methyl-6-oxopiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133549
2-amino-6-fluoro-N-[1-methyl-4-(1-methyl-6-oxopiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134771
2-amino-6-fluoro-N-[4-(2-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134800
2-amino-6-fluoro-N-[4-(4-methylpiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130278929
2-amino-6-fluoro-N-[4-(1-methyl-6-oxopiperidin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130279898
2-amino-6-fluoro-4-methyl-N-(4-piperidin-4-ylpiperidin-3-yl)-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130280056
2-amino-6-fluoro-4-methyl-N-(4-piperidin-3-ylpiperidin-3-yl)-2,3,3a,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130280287

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-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-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643988) is 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-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-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-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-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C(=O)C2CCC(C3CCNCC3NC(=O)C3C(N)NN4CC(F)CNC34)CN2)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NXLGNPXINCGNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42FN9O2/c1-31-6-8-32(9-7-31)23(35)17-3-2-14(10-27-17)16-4-5-26-12-18(16)29-22(34)19-20(25)30-33-13-15(24)11-28-21(19)33/h14-21,26-28,30H,2-13,25H2,1H3,(H,29,34).
What are the key properties of 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-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-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 495.65 g/mol, XLogP of -2.79, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-[6-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140643988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).