3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide

C34H35FN6O5 — CID 25109285

IUPAC3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ncc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCOCC3)c2)c1
InChIInChI=1S/C34H35FN6O5/c1-21(36-2)32(43)39-29-19-38-31(24-5-4-6-25(17-24)33(44)37-3)41(34(29)45)20-22-15-26(30(42)23-7-9-27(35)10-8-23)18-28(16-22)40-11-13-46-14-12-40/h4-10,15-19,21,36H,11-14,20H2,1-3H3,(H,37,44)(H,39,43)/t21-/m0/s1
InChIKeyWMTBCZOIGAWPLD-NRFANRHFSA-N
MW626.69 g/mol
LogP3.07
Rot. Bonds10

About 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide

3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide (PubChem CID 25109285) has the molecular formula C34H35FN6O5 and a molecular weight of 626.69 g/mol. Its IUPAC name is 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide
PubChem CID25109285
Molecular FormulaC34H35FN6O5
Molecular Weight626.69 g/mol
Exact Mass626.27
IUPAC Name3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ncc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCOCC3)c2)c1
InChIInChI=1S/C34H35FN6O5/c1-21(36-2)32(43)39-29-19-38-31(24-5-4-6-25(17-24)33(44)37-3)41(34(29)45)20-22-15-26(30(42)23-7-9-27(35)10-8-23)18-28(16-22)40-11-13-46-14-12-40/h4-10,15-19,21,36H,11-14,20H2,1-3H3,(H,37,44)(H,39,43)/t21-/m0/s1
InChIKeyWMTBCZOIGAWPLD-NRFANRHFSA-N
XLogP3.07
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.69
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide?
The IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide (CID 25109285) is 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ncc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCOCC3)c2)c1.
What is the InChIKey of 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide?
The InChIKey is WMTBCZOIGAWPLD-NRFANRHFSA-N. The full InChI is InChI=1S/C34H35FN6O5/c1-21(36-2)32(43)39-29-19-38-31(24-5-4-6-25(17-24)33(44)37-3)41(34(29)45)20-22-15-26(30(42)23-7-9-27(35)10-8-23)18-28(16-22)40-11-13-46-14-12-40/h4-10,15-19,21,36H,11-14,20H2,1-3H3,(H,37,44)(H,39,43)/t21-/m0/s1.
What are the key properties of 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide?
3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide has a molecular weight of 626.69 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(4-fluorobenzoyl)-5-morpholin-4-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 25109285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).