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

C23H29F2N9O — CID 90198766

IUPAC2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(CC2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CC1
InChIInChI=1S/C23H29F2N9O/c1-31-6-8-32(9-7-31)13-15-2-4-33(5-3-15)20-17(25)11-27-12-18(20)29-23(35)19-21(26)30-34-14-16(24)10-28-22(19)34/h10-12,14-15H,2-9,13H2,1H3,(H2,26,30)(H,29,35)
InChIKeyGIEIKGJKCAQISL-UHFFFAOYSA-N
MW485.54 g/mol
LogP1.70
Rot. Bonds5

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

2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90198766) has the molecular formula C23H29F2N9O and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]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-methylpiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90198766
Molecular FormulaC23H29F2N9O
Molecular Weight485.54 g/mol
Exact Mass485.25
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(CC2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CC1
InChIInChI=1S/C23H29F2N9O/c1-31-6-8-32(9-7-31)13-15-2-4-33(5-3-15)20-17(25)11-27-12-18(20)29-23(35)19-21(26)30-34-14-16(24)10-28-22(19)34/h10-12,14-15H,2-9,13H2,1H3,(H2,26,30)(H,29,35)
InChIKeyGIEIKGJKCAQISL-UHFFFAOYSA-N
XLogP1.70
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 51.70
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-methylpiperazin-1-yl)methyl]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-methylpiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90198766) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]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-methylpiperazin-1-yl)methyl]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-methylpiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(CC2CCN(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-methylpiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GIEIKGJKCAQISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N9O/c1-31-6-8-32(9-7-31)13-15-2-4-33(5-3-15)20-17(25)11-27-12-18(20)29-23(35)19-21(26)30-34-14-16(24)10-28-22(19)34/h10-12,14-15H,2-9,13H2,1H3,(H2,26,30)(H,29,35).
What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[5-fluoro-4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 1.70, 5 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-methylpiperazin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90198766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).