3-cyclopropyl-3-[[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]propanamide

C28H29F2N9O4 — CID 118621113

IUPAC3-cyclopropyl-3-[[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]propanamide
SMILESCC(C)N1CCn2c(CNC(=O)CC(Nc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)C3CC3)cc(=O)c(O)c2C1=O
InChIInChI=1S/C28H29F2N9O4/c1-13(2)38-5-6-39-16(8-20(40)24(42)23(39)28(38)43)11-31-21(41)9-19(14-3-4-14)34-26-18(30)12-33-27(35-26)22-17-7-15(29)10-32-25(17)37-36-22/h7-8,10,12-14,19,42H,3-6,9,11H2,1-2H3,(H,31,41)(H,32,36,37)(H,33,34,35)
InChIKeyBJZWNYPJQMDURI-UHFFFAOYSA-N
MW593.60 g/mol
LogP2.32
Rot. Bonds9

About 3-cyclopropyl-3-[[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]propanamide

3-cyclopropyl-3-[[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]propanamide (PubChem CID 118621113) has the molecular formula C28H29F2N9O4 and a molecular weight of 593.60 g/mol. Its IUPAC name is 3-cyclopropyl-3-[[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]propanamide.

Molecular Properties

Compound Name3-cyclopropyl-3-[[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]propanamide
PubChem CID118621113
Molecular FormulaC28H29F2N9O4
Molecular Weight593.60 g/mol
Exact Mass593.23
IUPAC Name3-cyclopropyl-3-[[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]propanamide
SMILESCC(C)N1CCn2c(CNC(=O)CC(Nc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)C3CC3)cc(=O)c(O)c2C1=O
InChIInChI=1S/C28H29F2N9O4/c1-13(2)38-5-6-39-16(8-20(40)24(42)23(39)28(38)43)11-31-21(41)9-19(14-3-4-14)34-26-18(30)12-33-27(35-26)22-17-7-15(29)10-32-25(17)37-36-22/h7-8,10,12-14,19,42H,3-6,9,11H2,1-2H3,(H,31,41)(H,32,36,37)(H,33,34,35)
InChIKeyBJZWNYPJQMDURI-UHFFFAOYSA-N
XLogP2.32
TPSA171.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.60
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-cyclopropyl-3-[[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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[[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]propanamide?
The IUPAC name of 3-cyclopropyl-3-[[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]propanamide (CID 118621113) is 3-cyclopropyl-3-[[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]propanamide.
What is the SMILES notation for 3-cyclopropyl-3-[[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]propanamide?
The canonical SMILES for 3-cyclopropyl-3-[[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]propanamide is CC(C)N1CCn2c(CNC(=O)CC(Nc3nc(-c4[nH]nc5ncc(F)cc45)ncc3F)C3CC3)cc(=O)c(O)c2C1=O.
What is the InChIKey of 3-cyclopropyl-3-[[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]propanamide?
The InChIKey is BJZWNYPJQMDURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N9O4/c1-13(2)38-5-6-39-16(8-20(40)24(42)23(39)28(38)43)11-31-21(41)9-19(14-3-4-14)34-26-18(30)12-33-27(35-26)22-17-7-15(29)10-32-25(17)37-36-22/h7-8,10,12-14,19,42H,3-6,9,11H2,1-2H3,(H,31,41)(H,32,36,37)(H,33,34,35).
What are the key properties of 3-cyclopropyl-3-[[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]propanamide?
3-cyclopropyl-3-[[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]propanamide has a molecular weight of 593.60 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[[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]propanamide is sourced from PubChem (CID 118621113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).