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

C23H27F2N9O2 — CID 90199104

IUPAC2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CCN1
InChIInChI=1S/C23H27F2N9O2/c1-13-11-33(7-4-28-13)23(36)14-2-5-32(6-3-14)19-16(25)9-27-10-17(19)30-22(35)18-20(26)31-34-12-15(24)8-29-21(18)34/h8-10,12-14,28H,2-7,11H2,1H3,(H2,26,31)(H,30,35)/t13-/m1/s1
InChIKeyWPMYVBFGNKFGQS-CYBMUJFWSA-N
MW499.53 g/mol
LogP1.27
Rot. Bonds4

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

2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90199104) 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-[(3R)-3-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-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90199104
Molecular FormulaC23H27F2N9O2
Molecular Weight499.53 g/mol
Exact Mass499.23
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CCN1
InChIInChI=1S/C23H27F2N9O2/c1-13-11-33(7-4-28-13)23(36)14-2-5-32(6-3-14)19-16(25)9-27-10-17(19)30-22(35)18-20(26)31-34-12-15(24)8-29-21(18)34/h8-10,12-14,28H,2-7,11H2,1H3,(H2,26,31)(H,30,35)/t13-/m1/s1
InChIKeyWPMYVBFGNKFGQS-CYBMUJFWSA-N
XLogP1.27
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 51.27
H-Bond Donors ≤ 53
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-[(3R)-3-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-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90199104) is 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3R)-3-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-[(3R)-3-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-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H]1CN(C(=O)C2CCN(c3c(F)cncc3NC(=O)c3c(N)nn4cc(F)cnc34)CC2)CCN1.
What is the InChIKey of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WPMYVBFGNKFGQS-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H27F2N9O2/c1-13-11-33(7-4-28-13)23(36)14-2-5-32(6-3-14)19-16(25)9-27-10-17(19)30-22(35)18-20(26)31-34-12-15(24)8-29-21(18)34/h8-10,12-14,28H,2-7,11H2,1H3,(H2,26,31)(H,30,35)/t13-/m1/s1.
What are the key properties of 2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-6-fluoro-N-[5-fluoro-4-[4-[(3R)-3-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 1.27, 4 rotatable bonds, 3 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-[(3R)-3-methylpiperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90199104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).