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

C23H27F2N9O2 — CID 86720901

IUPAC2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CC1
InChIInChI=1S/C23H27F2N9O2/c1-31-6-8-33(9-7-31)23(36)14-2-4-32(5-3-14)19-16(25)11-27-12-17(19)29-22(35)18-20(26)30-34-13-15(24)10-28-21(18)34/h10-14H,2-9H2,1H3,(H2,26,30)(H,29,35)
InChIKeyHHPRZGCDEMIRLQ-UHFFFAOYSA-N
MW499.53 g/mol
LogP1.23
Rot. Bonds4

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

2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 86720901) has the molecular formula C23H27F2N9O2 and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID86720901
Molecular FormulaC23H27F2N9O2
Molecular Weight499.53 g/mol
Exact Mass499.23
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CC1
InChIInChI=1S/C23H27F2N9O2/c1-31-6-8-33(9-7-31)23(36)14-2-4-32(5-3-14)19-16(25)11-27-12-17(19)29-22(35)18-20(26)30-34-13-15(24)10-28-21(18)34/h10-14H,2-9H2,1H3,(H2,26,30)(H,29,35)
InChIKeyHHPRZGCDEMIRLQ-UHFFFAOYSA-N
XLogP1.23
TPSA124.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 86720901) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CC1.
What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HHPRZGCDEMIRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N9O2/c1-31-6-8-33(9-7-31)23(36)14-2-4-32(5-3-14)19-16(25)11-27-12-17(19)29-22(35)18-20(26)30-34-13-15(24)10-28-21(18)34/h10-14H,2-9H2,1H3,(H2,26,30)(H,29,35).
What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 499.53 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 86720901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).