(2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide

C32H38F2N8O4 — CID 118638404

IUPAC(2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide
SMILESCCCCOc1c2n(c(CNC(=O)[C@@H](Nc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)C(C)C)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C32H38F2N8O4/c1-6-7-12-46-28-24(43)14-20(42-11-10-41(18(4)5)32(45)27(28)42)15-36-31(44)25(17(2)3)37-29-22(34)16-35-30(38-29)26-21-13-19(33)8-9-23(21)39-40-26/h8-9,13-14,16-18,25H,6-7,10-12,15H2,1-5H3,(H,36,44)(H,39,40)(H,35,37,38)/t25-/m0/s1
InChIKeyTXYXHSFNKDZYEP-VWLOTQADSA-N
MW636.70 g/mol
LogP4.26
Rot. Bonds12

About (2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide

(2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide (PubChem CID 118638404) has the molecular formula C32H38F2N8O4 and a molecular weight of 636.70 g/mol. Its IUPAC name is (2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide
PubChem CID118638404
Molecular FormulaC32H38F2N8O4
Molecular Weight636.70 g/mol
Exact Mass636.30
IUPAC Name(2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide
SMILESCCCCOc1c2n(c(CNC(=O)[C@@H](Nc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)C(C)C)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C32H38F2N8O4/c1-6-7-12-46-28-24(43)14-20(42-11-10-41(18(4)5)32(45)27(28)42)15-36-31(44)25(17(2)3)37-29-22(34)16-35-30(38-29)26-21-13-19(33)8-9-23(21)39-40-26/h8-9,13-14,16-18,25H,6-7,10-12,15H2,1-5H3,(H,36,44)(H,39,40)(H,35,37,38)/t25-/m0/s1
InChIKeyTXYXHSFNKDZYEP-VWLOTQADSA-N
XLogP4.26
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.70
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide (CID 118638404) is (2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide is CCCCOc1c2n(c(CNC(=O)[C@@H](Nc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)C(C)C)cc1=O)CCN(C(C)C)C2=O.
What is the InChIKey of (2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide?
The InChIKey is TXYXHSFNKDZYEP-VWLOTQADSA-N. The full InChI is InChI=1S/C32H38F2N8O4/c1-6-7-12-46-28-24(43)14-20(42-11-10-41(18(4)5)32(45)27(28)42)15-36-31(44)25(17(2)3)37-29-22(34)16-35-30(38-29)26-21-13-19(33)8-9-23(21)39-40-26/h8-9,13-14,16-18,25H,6-7,10-12,15H2,1-5H3,(H,36,44)(H,39,40)(H,35,37,38)/t25-/m0/s1.
What are the key properties of (2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide?
(2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide has a molecular weight of 636.70 g/mol, XLogP of 4.26, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-2-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 118638404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).