(2S)-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]-3-methylbutanamide

C27H29F2N9O4 — CID 118621136

IUPAC(2S)-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]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F)C(=O)NCc1cc(=O)c(O)c2n1CCN(C(C)C)C2=O
InChIInChI=1S/C27H29F2N9O4/c1-12(2)19(33-24-17(29)11-31-25(34-24)20-16-7-14(28)9-30-23(16)36-35-20)26(41)32-10-15-8-18(39)22(40)21-27(42)37(13(3)4)5-6-38(15)21/h7-9,11-13,19,40H,5-6,10H2,1-4H3,(H,32,41)(H,30,35,36)(H,31,33,34)/t19-/m0/s1
InChIKeyZIJVSYNZLXQLPA-IBGZPJMESA-N
MW581.58 g/mol
LogP2.18
Rot. Bonds8

About (2S)-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]-3-methylbutanamide

(2S)-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]-3-methylbutanamide (PubChem CID 118621136) has the molecular formula C27H29F2N9O4 and a molecular weight of 581.58 g/mol. Its IUPAC name is (2S)-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]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-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]-3-methylbutanamide
PubChem CID118621136
Molecular FormulaC27H29F2N9O4
Molecular Weight581.58 g/mol
Exact Mass581.23
IUPAC Name(2S)-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]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F)C(=O)NCc1cc(=O)c(O)c2n1CCN(C(C)C)C2=O
InChIInChI=1S/C27H29F2N9O4/c1-12(2)19(33-24-17(29)11-31-25(34-24)20-16-7-14(28)9-30-23(16)36-35-20)26(41)32-10-15-8-18(39)22(40)21-27(42)37(13(3)4)5-6-38(15)21/h7-9,11-13,19,40H,5-6,10H2,1-4H3,(H,32,41)(H,30,35,36)(H,31,33,34)/t19-/m0/s1
InChIKeyZIJVSYNZLXQLPA-IBGZPJMESA-N
XLogP2.18
TPSA171.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.58
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-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]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]-3-methylbutanamide?
The IUPAC name of (2S)-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]-3-methylbutanamide (CID 118621136) is (2S)-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]-3-methylbutanamide.
What is the SMILES notation for (2S)-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]-3-methylbutanamide?
The canonical SMILES for (2S)-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]-3-methylbutanamide is CC(C)[C@H](Nc1nc(-c2[nH]nc3ncc(F)cc23)ncc1F)C(=O)NCc1cc(=O)c(O)c2n1CCN(C(C)C)C2=O.
What is the InChIKey of (2S)-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]-3-methylbutanamide?
The InChIKey is ZIJVSYNZLXQLPA-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29F2N9O4/c1-12(2)19(33-24-17(29)11-31-25(34-24)20-16-7-14(28)9-30-23(16)36-35-20)26(41)32-10-15-8-18(39)22(40)21-27(42)37(13(3)4)5-6-38(15)21/h7-9,11-13,19,40H,5-6,10H2,1-4H3,(H,32,41)(H,30,35,36)(H,31,33,34)/t19-/m0/s1.
What are the key properties of (2S)-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]-3-methylbutanamide?
(2S)-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]-3-methylbutanamide has a molecular weight of 581.58 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-3-methylbutanamide is sourced from PubChem (CID 118621136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).