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

C16H29FN8O — CID 129133249

IUPAC2-amino-6-fluoro-N-[4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CNCC1C1CCNCC1NC(=O)C1C(N)NN2C=C(F)CNC12
InChIInChI=1S/C16H29FN8O/c1-24-8-20-6-12(24)10-2-3-19-5-11(10)22-16(26)13-14(18)23-25-7-9(17)4-21-15(13)25/h7,10-15,19-21,23H,2-6,8,18H2,1H3,(H,22,26)
InChIKeyDVQMAXOUFQYYQX-UHFFFAOYSA-N
MW368.46 g/mol
LogP-2.60
Rot. Bonds3

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

2-amino-6-fluoro-N-[4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129133249) has the molecular formula C16H29FN8O and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-(3-methylimidazolidin-4-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-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129133249
Molecular FormulaC16H29FN8O
Molecular Weight368.46 g/mol
Exact Mass368.24
IUPAC Name2-amino-6-fluoro-N-[4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CNCC1C1CCNCC1NC(=O)C1C(N)NN2C=C(F)CNC12
InChIInChI=1S/C16H29FN8O/c1-24-8-20-6-12(24)10-2-3-19-5-11(10)22-16(26)13-14(18)23-25-7-9(17)4-21-15(13)25/h7,10-15,19-21,23H,2-6,8,18H2,1H3,(H,22,26)
InChIKeyDVQMAXOUFQYYQX-UHFFFAOYSA-N
XLogP-2.60
TPSA109.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 5-2.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-(3-methylimidazolidin-4-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-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129133249) is 2-amino-6-fluoro-N-[4-(3-methylimidazolidin-4-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-methylimidazolidin-4-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-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CNCC1C1CCNCC1NC(=O)C1C(N)NN2C=C(F)CNC12.
What is the InChIKey of 2-amino-6-fluoro-N-[4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DVQMAXOUFQYYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FN8O/c1-24-8-20-6-12(24)10-2-3-19-5-11(10)22-16(26)13-14(18)23-25-7-9(17)4-21-15(13)25/h7,10-15,19-21,23H,2-6,8,18H2,1H3,(H,22,26).
What are the key properties of 2-amino-6-fluoro-N-[4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 368.46 g/mol, XLogP of -2.60, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-(3-methylimidazolidin-4-yl)piperidin-3-yl]-1,2,3,3a,4,5-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129133249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).