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

C23H38FN9O2 — CID 140643952

IUPAC2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#CC1(C2CNC3C(C(=O)NC4CNCC(F)C4N4CCN(C5COC5)CC4)C(N)NN3C2)CC1
InChIInChI=1S/C23H38FN9O2/c24-16-8-27-9-17(19(16)32-5-3-31(4-6-32)15-11-35-12-15)29-22(34)18-20(26)30-33-10-14(7-28-21(18)33)23(13-25)1-2-23/h14-21,27-28,30H,1-12,26H2,(H,29,34)
InChIKeyPCLFFYAQNHVYNE-UHFFFAOYSA-N
MW491.62 g/mol
LogP-2.63
Rot. Bonds5

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

2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643952) has the molecular formula C23H38FN9O2 and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-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-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643952
Molecular FormulaC23H38FN9O2
Molecular Weight491.62 g/mol
Exact Mass491.31
IUPAC Name2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#CC1(C2CNC3C(C(=O)NC4CNCC(F)C4N4CCN(C5COC5)CC4)C(N)NN3C2)CC1
InChIInChI=1S/C23H38FN9O2/c24-16-8-27-9-17(19(16)32-5-3-31(4-6-32)15-11-35-12-15)29-22(34)18-20(26)30-33-10-14(7-28-21(18)33)23(13-25)1-2-23/h14-21,27-28,30H,1-12,26H2,(H,29,34)
InChIKeyPCLFFYAQNHVYNE-UHFFFAOYSA-N
XLogP-2.63
TPSA133.95 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 5-2.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-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-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643952) is 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-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-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-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-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is N#CC1(C2CNC3C(C(=O)NC4CNCC(F)C4N4CCN(C5COC5)CC4)C(N)NN3C2)CC1.
What is the InChIKey of 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PCLFFYAQNHVYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN9O2/c24-16-8-27-9-17(19(16)32-5-3-31(4-6-32)15-11-35-12-15)29-22(34)18-20(26)30-33-10-14(7-28-21(18)33)23(13-25)1-2-23/h14-21,27-28,30H,1-12,26H2,(H,29,34).
What are the key properties of 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-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 491.62 g/mol, XLogP of -2.63, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1-cyanocyclopropyl)-N-[5-fluoro-4-[4-(oxetan-3-yl)piperazin-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 140643952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).