2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone

C28H34N4O4 — CID 162168380

IUPAC2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone
SMILESCOCC(=O)c1cc(CCc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)cc(OC)c1
InChIInChI=1S/C28H34N4O4/c1-34-20-27(33)23-15-21(16-26(17-23)35-2)5-6-22-18-29-28(30-19-22)31-24-7-9-25(10-8-24)36-14-13-32-11-3-4-12-32/h7-10,15-19H,3-6,11-14,20H2,1-2H3,(H,29,30,31)
InChIKeyZNLJDRSODUGPGV-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.32
Rot. Bonds13

About 2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone

2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone (PubChem CID 162168380) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone
PubChem CID162168380
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone
SMILESCOCC(=O)c1cc(CCc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)cc(OC)c1
InChIInChI=1S/C28H34N4O4/c1-34-20-27(33)23-15-21(16-26(17-23)35-2)5-6-22-18-29-28(30-19-22)31-24-7-9-25(10-8-24)36-14-13-32-11-3-4-12-32/h7-10,15-19H,3-6,11-14,20H2,1-2H3,(H,29,30,31)
InChIKeyZNLJDRSODUGPGV-UHFFFAOYSA-N
XLogP4.32
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone
CID 162164185
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone
CID 10255353
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
N-[4-methyl-3-[2-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]acetyl]phenyl]benzamide
CID 123386547
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
5-N-[(2,6-dichlorophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 11851598
N,3-dimethoxy-5-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethyl]benzamide
CID 86304983
5-methyl-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 175907010
5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589990
1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide
CID 69492634
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 42623141
[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone
CID 66929110

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone?
The IUPAC name of 2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone (CID 162168380) is 2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone is COCC(=O)c1cc(CCc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)cc(OC)c1.
What is the InChIKey of 2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone?
The InChIKey is ZNLJDRSODUGPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-34-20-27(33)23-15-21(16-26(17-23)35-2)5-6-22-18-29-28(30-19-22)31-24-7-9-25(10-8-24)36-14-13-32-11-3-4-12-32/h7-10,15-19H,3-6,11-14,20H2,1-2H3,(H,29,30,31).
What are the key properties of 2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone?
2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone has a molecular weight of 490.60 g/mol, XLogP of 4.32, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone is sourced from PubChem (CID 162168380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).