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

C33H38F2N8O4 — CID 118638467

IUPACN-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide
SMILESCCCCOc1c2n(c(CNC(=O)CC(Nc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)C3CC3)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C33H38F2N8O4/c1-4-5-12-47-30-26(44)14-21(43-11-10-42(18(2)3)33(46)29(30)43)16-36-27(45)15-25(19-6-7-19)38-31-23(35)17-37-32(39-31)28-22-13-20(34)8-9-24(22)40-41-28/h8-9,13-14,17-19,25H,4-7,10-12,15-16H2,1-3H3,(H,36,45)(H,40,41)(H,37,38,39)
InChIKeyQBOYOWYRHHFNAZ-UHFFFAOYSA-N
MW648.72 g/mol
LogP4.40
Rot. Bonds13

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

N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide (PubChem CID 118638467) has the molecular formula C33H38F2N8O4 and a molecular weight of 648.72 g/mol. Its IUPAC name is N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound NameN-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide
PubChem CID118638467
Molecular FormulaC33H38F2N8O4
Molecular Weight648.72 g/mol
Exact Mass648.30
IUPAC NameN-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide
SMILESCCCCOc1c2n(c(CNC(=O)CC(Nc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)C3CC3)cc1=O)CCN(C(C)C)C2=O
InChIInChI=1S/C33H38F2N8O4/c1-4-5-12-47-30-26(44)14-21(43-11-10-42(18(2)3)33(46)29(30)43)16-36-27(45)15-25(19-6-7-19)38-31-23(35)17-37-32(39-31)28-22-13-20(34)8-9-24(22)40-41-28/h8-9,13-14,17-19,25H,4-7,10-12,15-16H2,1-3H3,(H,36,45)(H,40,41)(H,37,38,39)
InChIKeyQBOYOWYRHHFNAZ-UHFFFAOYSA-N
XLogP4.40
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.72
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide?
The IUPAC name of N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide (CID 118638467) is N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide is CCCCOc1c2n(c(CNC(=O)CC(Nc3nc(-c4n[nH]c5ccc(F)cc45)ncc3F)C3CC3)cc1=O)CCN(C(C)C)C2=O.
What is the InChIKey of N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide?
The InChIKey is QBOYOWYRHHFNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N8O4/c1-4-5-12-47-30-26(44)14-21(43-11-10-42(18(2)3)33(46)29(30)43)16-36-27(45)15-25(19-6-7-19)38-31-23(35)17-37-32(39-31)28-22-13-20(34)8-9-24(22)40-41-28/h8-9,13-14,17-19,25H,4-7,10-12,15-16H2,1-3H3,(H,36,45)(H,40,41)(H,37,38,39).
What are the key properties of N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide?
N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide has a molecular weight of 648.72 g/mol, XLogP of 4.40, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9-butoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]-3-cyclopropyl-3-[[5-fluoro-2-(5-fluoro-1H-indazol-3-yl)pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 118638467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).