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

C17H33FN8O — CID 140643775

IUPAC2-amino-6-fluoro-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C2CCNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C17H33FN8O/c1-24-4-6-25(7-5-24)13-2-3-20-9-12(13)22-17(27)14-15(19)23-26-10-11(18)8-21-16(14)26/h11-16,20-21,23H,2-10,19H2,1H3,(H,22,27)
InChIKeyIJDJCWWREQINGU-UHFFFAOYSA-N
MW384.50 g/mol
LogP-2.93
Rot. Bonds3

About 2-amino-6-fluoro-N-[4-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140643775) has the molecular formula C17H33FN8O and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-(4-methylpiperazin-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-fluoro-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140643775
Molecular FormulaC17H33FN8O
Molecular Weight384.50 g/mol
Exact Mass384.28
IUPAC Name2-amino-6-fluoro-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C2CCNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1
InChIInChI=1S/C17H33FN8O/c1-24-4-6-25(7-5-24)13-2-3-20-9-12(13)22-17(27)14-15(19)23-26-10-11(18)8-21-16(14)26/h11-16,20-21,23H,2-10,19H2,1H3,(H,22,27)
InChIKeyIJDJCWWREQINGU-UHFFFAOYSA-N
XLogP-2.93
TPSA100.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 5-2.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-amino-6-fluoro-N-[4-(4-methylpiperazin-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-fluoro-N-[4-(4-methylpiperazin-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-fluoro-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140643775) is 2-amino-6-fluoro-N-[4-(4-methylpiperazin-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-fluoro-N-[4-(4-methylpiperazin-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-fluoro-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C2CCNCC2NC(=O)C2C(N)NN3CC(F)CNC23)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IJDJCWWREQINGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FN8O/c1-24-4-6-25(7-5-24)13-2-3-20-9-12(13)22-17(27)14-15(19)23-26-10-11(18)8-21-16(14)26/h11-16,20-21,23H,2-10,19H2,1H3,(H,22,27).
What are the key properties of 2-amino-6-fluoro-N-[4-(4-methylpiperazin-1-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-(4-methylpiperazin-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 384.50 g/mol, XLogP of -2.93, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-(4-methylpiperazin-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 140643775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).