2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide

C26H27F2N9O4 — CID 118621139

IUPAC2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide
SMILESCCC(Nc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F)C(=O)NCc1cc(=O)c(O)c2n1CCN(C(C)C)C2=O
InChIInChI=1S/C26H27F2N9O4/c1-4-17(32-23-16(28)11-30-24(33-23)19-15-7-13(27)9-29-22(15)35-34-19)25(40)31-10-14-8-18(38)21(39)20-26(41)36(12(2)3)5-6-37(14)20/h7-9,11-12,17,39H,4-6,10H2,1-3H3,(H,31,40)(H,29,34,35)(H,30,32,33)
InChIKeyZENBPRVDWVCSPS-UHFFFAOYSA-N
MW567.56 g/mol
LogP1.93
Rot. Bonds8

About 2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide

2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide (PubChem CID 118621139) has the molecular formula C26H27F2N9O4 and a molecular weight of 567.56 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide.

Molecular Properties

Compound Name2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide
PubChem CID118621139
Molecular FormulaC26H27F2N9O4
Molecular Weight567.56 g/mol
Exact Mass567.22
IUPAC Name2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide
SMILESCCC(Nc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F)C(=O)NCc1cc(=O)c(O)c2n1CCN(C(C)C)C2=O
InChIInChI=1S/C26H27F2N9O4/c1-4-17(32-23-16(28)11-30-24(33-23)19-15-7-13(27)9-29-22(15)35-34-19)25(40)31-10-14-8-18(38)21(39)20-26(41)36(12(2)3)5-6-37(14)20/h7-9,11-12,17,39H,4-6,10H2,1-3H3,(H,31,40)(H,29,34,35)(H,30,32,33)
InChIKeyZENBPRVDWVCSPS-UHFFFAOYSA-N
XLogP1.93
TPSA171.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.56
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide?
The IUPAC name of 2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide (CID 118621139) is 2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide.
What is the SMILES notation for 2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide?
The canonical SMILES for 2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide is CCC(Nc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F)C(=O)NCc1cc(=O)c(O)c2n1CCN(C(C)C)C2=O.
What is the InChIKey of 2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide?
The InChIKey is ZENBPRVDWVCSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N9O4/c1-4-17(32-23-16(28)11-30-24(33-23)19-15-7-13(27)9-29-22(15)35-34-19)25(40)31-10-14-8-18(38)21(39)20-26(41)36(12(2)3)5-6-37(14)20/h7-9,11-12,17,39H,4-6,10H2,1-3H3,(H,31,40)(H,29,34,35)(H,30,32,33).
What are the key properties of 2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide?
2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide has a molecular weight of 567.56 g/mol, XLogP of 1.93, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]butanamide is sourced from PubChem (CID 118621139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).