2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H28FN9O3S — CID 90199825

IUPAC2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(S(=O)(=O)N2CCN(c3ccncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CC1
InChIInChI=1S/C22H28FN9O3S/c1-29-6-3-16(4-7-29)36(34,35)31-10-8-30(9-11-31)18-2-5-25-13-17(18)27-22(33)19-20(24)28-32-14-15(23)12-26-21(19)32/h2,5,12-14,16H,3-4,6-11H2,1H3,(H2,24,28)(H,27,33)
InChIKeyJIETXYSCHAJRDT-UHFFFAOYSA-N
MW517.59 g/mol
LogP0.64
Rot. Bonds5

About 2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90199825) has the molecular formula C22H28FN9O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90199825
Molecular FormulaC22H28FN9O3S
Molecular Weight517.59 g/mol
Exact Mass517.20
IUPAC Name2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(S(=O)(=O)N2CCN(c3ccncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CC1
InChIInChI=1S/C22H28FN9O3S/c1-29-6-3-16(4-7-29)36(34,35)31-10-8-30(9-11-31)18-2-5-25-13-17(18)27-22(33)19-20(24)28-32-14-15(23)12-26-21(19)32/h2,5,12-14,16H,3-4,6-11H2,1H3,(H2,24,28)(H,27,33)
InChIKeyJIETXYSCHAJRDT-UHFFFAOYSA-N
XLogP0.64
TPSA142.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90199825) is 2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCC(S(=O)(=O)N2CCN(c3ccncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JIETXYSCHAJRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN9O3S/c1-29-6-3-16(4-7-29)36(34,35)31-10-8-30(9-11-31)18-2-5-25-13-17(18)27-22(33)19-20(24)28-32-14-15(23)12-26-21(19)32/h2,5,12-14,16H,3-4,6-11H2,1H3,(H2,24,28)(H,27,33).
What are the key properties of 2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[4-[4-(1-methylpiperidin-4-yl)sulfonylpiperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90199825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).