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

C26H46FN9O2 — CID 140643764

IUPAC2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1C1CCC(C(=O)N2CCC(N3CCC3)CC2)NC1
InChIInChI=1S/C26H46FN9O2/c27-17-13-31-24-22(23(28)33-36(24)15-17)25(37)32-21-14-29-7-4-19(21)16-2-3-20(30-12-16)26(38)35-10-5-18(6-11-35)34-8-1-9-34/h16-24,29-31,33H,1-15,28H2,(H,32,37)
InChIKeyPLLNSPYHIQSMNR-UHFFFAOYSA-N
MW535.71 g/mol
LogP-1.87
Rot. Bonds5

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

2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643764) has the molecular formula C26H46FN9O2 and a molecular weight of 535.71 g/mol. Its IUPAC name is 2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643764
Molecular FormulaC26H46FN9O2
Molecular Weight535.71 g/mol
Exact Mass535.38
IUPAC Name2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1C1CCC(C(=O)N2CCC(N3CCC3)CC2)NC1
InChIInChI=1S/C26H46FN9O2/c27-17-13-31-24-22(23(28)33-36(24)15-17)25(37)32-21-14-29-7-4-19(21)16-2-3-20(30-12-16)26(38)35-10-5-18(6-11-35)34-8-1-9-34/h16-24,29-31,33H,1-15,28H2,(H,32,37)
InChIKeyPLLNSPYHIQSMNR-UHFFFAOYSA-N
XLogP-1.87
TPSA130.03 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 5-1.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-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-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
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-(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-7-cyclohexyl-6-fluoro-N-[5-fluoro-4-[4-[3-(methylamino)azetidine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 138645685
2-amino-6-fluoro-N-[4-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643725
2-amino-6-fluoro-N-[4-[2-methyl-4-(4-methylpiperazine-1-carbonyl)cyclohexyl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643737
2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)-2-fluorocyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643754
2-amino-6-fluoro-N-[4-[6-(4-methylpiperazin-1-yl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643793
2-amino-6-fluoro-N-[4-[2-methyl-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 140643797
2-amino-N-[4-[4-(1,4-diazabicyclo[3.2.2]nonane-4-carbonyl)cyclohexyl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643853
2-amino-6-fluoro-N-[4-[6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)piperidin-3-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643873

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643764) is 2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1NN2CC(F)CNC2C1C(=O)NC1CNCCC1C1CCC(C(=O)N2CCC(N3CCC3)CC2)NC1.
What is the InChIKey of 2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PLLNSPYHIQSMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46FN9O2/c27-17-13-31-24-22(23(28)33-36(24)15-17)25(37)32-21-14-29-7-4-19(21)16-2-3-20(30-12-16)26(38)35-10-5-18(6-11-35)34-8-1-9-34/h16-24,29-31,33H,1-15,28H2,(H,32,37).
What are the key properties of 2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 535.71 g/mol, XLogP of -1.87, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-6-fluoro-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140643764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).