6-[[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]hexanamide

C28H31F2N9O4 — CID 118621141

IUPAC6-[[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]hexanamide
SMILESCC(C)N1CCn2c(CNC(=O)CCCCCNc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)cc(=O)c(O)c2C1=O
InChIInChI=1S/C28H31F2N9O4/c1-15(2)38-8-9-39-17(11-20(40)24(42)23(39)28(38)43)13-32-21(41)6-4-3-5-7-31-26-19(30)14-34-27(35-26)22-18-10-16(29)12-33-25(18)37-36-22/h10-12,14-15,42H,3-9,13H2,1-2H3,(H,32,41)(H,31,34,35)(H,33,36,37)
InChIKeyWXVRVVQRXZLWDN-UHFFFAOYSA-N
MW595.61 g/mol
LogP2.71
Rot. Bonds11

About 6-[[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]hexanamide

6-[[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]hexanamide (PubChem CID 118621141) has the molecular formula C28H31F2N9O4 and a molecular weight of 595.61 g/mol. Its IUPAC name is 6-[[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]hexanamide.

Molecular Properties

Compound Name6-[[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]hexanamide
PubChem CID118621141
Molecular FormulaC28H31F2N9O4
Molecular Weight595.61 g/mol
Exact Mass595.25
IUPAC Name6-[[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]hexanamide
SMILESCC(C)N1CCn2c(CNC(=O)CCCCCNc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)cc(=O)c(O)c2C1=O
InChIInChI=1S/C28H31F2N9O4/c1-15(2)38-8-9-39-17(11-20(40)24(42)23(39)28(38)43)13-32-21(41)6-4-3-5-7-31-26-19(30)14-34-27(35-26)22-18-10-16(29)12-33-25(18)37-36-22/h10-12,14-15,42H,3-9,13H2,1-2H3,(H,32,41)(H,31,34,35)(H,33,36,37)
InChIKeyWXVRVVQRXZLWDN-UHFFFAOYSA-N
XLogP2.71
TPSA171.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.61
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[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]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[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]hexanamide?
The IUPAC name of 6-[[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]hexanamide (CID 118621141) is 6-[[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]hexanamide.
What is the SMILES notation for 6-[[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]hexanamide?
The canonical SMILES for 6-[[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]hexanamide is CC(C)N1CCn2c(CNC(=O)CCCCCNc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)cc(=O)c(O)c2C1=O.
What is the InChIKey of 6-[[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]hexanamide?
The InChIKey is WXVRVVQRXZLWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N9O4/c1-15(2)38-8-9-39-17(11-20(40)24(42)23(39)28(38)43)13-32-21(41)6-4-3-5-7-31-26-19(30)14-34-27(35-26)22-18-10-16(29)12-33-25(18)37-36-22/h10-12,14-15,42H,3-9,13H2,1-2H3,(H,32,41)(H,31,34,35)(H,33,36,37).
What are the key properties of 6-[[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]hexanamide?
6-[[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]hexanamide has a molecular weight of 595.61 g/mol, XLogP of 2.71, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[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]hexanamide is sourced from PubChem (CID 118621141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).