N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide

C29H35N7O4 — CID 145356544

IUPACN-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(N2C(=O)O[C@@H](CC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIInChI=1S/C29H35N7O4/c1-5-24-22-18-30-28(32-23-11-10-20(17-25(23)39-4)35-14-12-34(3)13-15-35)33-27(22)36(29(38)40-24)21-9-7-8-19(16-21)31-26(37)6-2/h7-11,16-18,24H,5-6,12-15H2,1-4H3,(H,31,37)(H,30,32,33)/t24-/m0/s1
InChIKeyQMXJXTQLVQKCBG-DEOSSOPVSA-N
MW545.64 g/mol
LogP5.07
Rot. Bonds8

About N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide

N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide (PubChem CID 145356544) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide
PubChem CID145356544
Molecular FormulaC29H35N7O4
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC NameN-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(N2C(=O)O[C@@H](CC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIInChI=1S/C29H35N7O4/c1-5-24-22-18-30-28(32-23-11-10-20(17-25(23)39-4)35-14-12-34(3)13-15-35)33-27(22)36(29(38)40-24)21-9-7-8-19(16-21)31-26(37)6-2/h7-11,16-18,24H,5-6,12-15H2,1-4H3,(H,31,37)(H,30,32,33)/t24-/m0/s1
InChIKeyQMXJXTQLVQKCBG-DEOSSOPVSA-N
XLogP5.07
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide with MolForge

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Related Compounds

N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341490
N-[3-[7-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398718
N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide
CID 123510117
N-[3-[7-(2-methoxy-4-pyrrolidin-1-ylanilino)-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 71478472
N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
CID 164617443
tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane
CID 144692984
[(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate
CID 145356547
N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
CID 164615213
tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate
CID 145331321
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122205448
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-piperidin-1-ylpropanamide
CID 90655433
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
CID 154987256

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide?
The IUPAC name of N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide (CID 145356544) is N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide.
What is the SMILES notation for N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide?
The canonical SMILES for N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide is CCC(=O)Nc1cccc(N2C(=O)O[C@@H](CC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1.
What is the InChIKey of N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide?
The InChIKey is QMXJXTQLVQKCBG-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-5-24-22-18-30-28(32-23-11-10-20(17-25(23)39-4)35-14-12-34(3)13-15-35)33-27(22)36(29(38)40-24)21-9-7-8-19(16-21)31-26(37)6-2/h7-11,16-18,24H,5-6,12-15H2,1-4H3,(H,31,37)(H,30,32,33)/t24-/m0/s1.
What are the key properties of N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide?
N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide has a molecular weight of 545.64 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide is sourced from PubChem (CID 145356544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).