methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate

C29H30F3N7O5 — CID 57334330

IUPACmethyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)[C@H](C(=O)OC)C4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C29H30F3N7O5/c1-5-25(41)34-18-7-6-8-19(13-18)35-26-21(29(30,31)32)15-33-28(37-26)36-22-10-9-20(14-24(22)43-3)38-11-12-39(17(2)40)23(16-38)27(42)44-4/h5-10,13-15,23H,1,11-12,16H2,2-4H3,(H,34,41)(H2,33,35,36,37)/t23-/m0/s1
InChIKeyFJEBNLPKFAZSEO-QHCPKHFHSA-N
MW613.60 g/mol
LogP4.33
Rot. Bonds9

About methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate

methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate (PubChem CID 57334330) has the molecular formula C29H30F3N7O5 and a molecular weight of 613.60 g/mol. Its IUPAC name is methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate
PubChem CID57334330
Molecular FormulaC29H30F3N7O5
Molecular Weight613.60 g/mol
Exact Mass613.23
IUPAC Namemethyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)[C@H](C(=O)OC)C4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C29H30F3N7O5/c1-5-25(41)34-18-7-6-8-19(13-18)35-26-21(29(30,31)32)15-33-28(37-26)36-22-10-9-20(14-24(22)43-3)38-11-12-39(17(2)40)23(16-38)27(42)44-4/h5-10,13-15,23H,1,11-12,16H2,2-4H3,(H,34,41)(H2,33,35,36,37)/t23-/m0/s1
InChIKeyFJEBNLPKFAZSEO-QHCPKHFHSA-N
XLogP4.33
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.60
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate?
The IUPAC name of methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate (CID 57334330) is methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)[C@H](C(=O)OC)C4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate?
The InChIKey is FJEBNLPKFAZSEO-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30F3N7O5/c1-5-25(41)34-18-7-6-8-19(13-18)35-26-21(29(30,31)32)15-33-28(37-26)36-22-10-9-20(14-24(22)43-3)38-11-12-39(17(2)40)23(16-38)27(42)44-4/h5-10,13-15,23H,1,11-12,16H2,2-4H3,(H,34,41)(H2,33,35,36,37)/t23-/m0/s1.
What are the key properties of methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate?
methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate has a molecular weight of 613.60 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate is sourced from PubChem (CID 57334330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).