ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate

C31H40ClF4N9O3S — CID 130254057

About ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate

ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate (PubChem CID 130254057) has the molecular formula C31H40ClF4N9O3S and a molecular weight of 730.23 g/mol. Its IUPAC name is ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
• PubChem CID: 130254057
• Molecular Formula: C31H40ClF4N9O3S
• Molecular Weight: 730.23 g/mol
• Exact Mass: 729.26
• IUPAC Name: ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4[C@H](N)CC[C@H]4NC)s3)c2F)C[C@H]1COC
• InChI: InChI=1S/C31H40ClF4N9O3S/c1-4-48-25(46)9-10-43-11-12-44(14-19(43)16-47-3)29-26(33)28(39-17-40-29)42-30-41-27(18-5-6-21(32)20(13-18)31(34,35)36)22(49-30)15-45-23(37)7-8-24(45)38-2/h5-6,13,17,19,23-24,38H,4,7-12,14-16,37H2,1-3H3,(H,39,40,41,42)/t19-,23-,24-/m0/s1
• InChIKey: QYWKAETUOBKFOA-IGKWTDBASA-N
• XLogP: 4.67
• TPSA: 134.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.23
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate (CID 130254057) is ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4[C@H](N)CC[C@H]4NC)s3)c2F)C[C@H]1COC.

What is the InChIKey of ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?

The InChIKey is QYWKAETUOBKFOA-IGKWTDBASA-N. The full InChI is InChI=1S/C31H40ClF4N9O3S/c1-4-48-25(46)9-10-43-11-12-44(14-19(43)16-47-3)29-26(33)28(39-17-40-29)42-30-41-27(18-5-6-21(32)20(13-18)31(34,35)36)22(49-30)15-45-23(37)7-8-24(45)38-2/h5-6,13,17,19,23-24,38H,4,7-12,14-16,37H2,1-3H3,(H,39,40,41,42)/t19-,23-,24-/m0/s1.

What are the key properties of ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?

ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate has a molecular weight of 730.23 g/mol, XLogP of 4.67, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2S)-4-[6-[[5-[[(2S,5S)-2-amino-5-(methylamino)pyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 130254057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).