4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid

C27H29FN8O4 — CID 152746707

IUPAC4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCN1C(=O)Oc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIInChI=1S/C27H29FN8O4/c1-27(2,3)20-15-34(25(37)38)11-12-35(20)26(39)40-19-13-31-23(32-22(19)29)21-17-8-6-10-30-24(17)36(33-21)14-16-7-4-5-9-18(16)28/h4-10,13,20H,11-12,14-15H2,1-3H3,(H,37,38)(H2,29,31,32)
InChIKeyFXLOJVAZXINZOE-UHFFFAOYSA-N
MW548.58 g/mol
LogP3.87
Rot. Bonds4

About 4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid

4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid (PubChem CID 152746707) has the molecular formula C27H29FN8O4 and a molecular weight of 548.58 g/mol. Its IUPAC name is 4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid
PubChem CID152746707
Molecular FormulaC27H29FN8O4
Molecular Weight548.58 g/mol
Exact Mass548.23
IUPAC Name4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCN1C(=O)Oc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIInChI=1S/C27H29FN8O4/c1-27(2,3)20-15-34(25(37)38)11-12-35(20)26(39)40-19-13-31-23(32-22(19)29)21-17-8-6-10-30-24(17)36(33-21)14-16-7-4-5-9-18(16)28/h4-10,13,20H,11-12,14-15H2,1-3H3,(H,37,38)(H2,29,31,32)
InChIKeyFXLOJVAZXINZOE-UHFFFAOYSA-N
XLogP3.87
TPSA152.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid (CID 152746707) is 4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid is CC(C)(C)C1CN(C(=O)O)CCN1C(=O)Oc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.
What is the InChIKey of 4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is FXLOJVAZXINZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O4/c1-27(2,3)20-15-34(25(37)38)11-12-35(20)26(39)40-19-13-31-23(32-22(19)29)21-17-8-6-10-30-24(17)36(33-21)14-16-7-4-5-9-18(16)28/h4-10,13,20H,11-12,14-15H2,1-3H3,(H,37,38)(H2,29,31,32).
What are the key properties of 4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid?
4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 548.58 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]oxycarbonyl-3-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 152746707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).