ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate

C32H36N6O4 — CID 86604143

IUPACethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Nc1ccnc(N[C@@H](C)Cc2cccc(CC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C32H36N6O4/c1-6-41-30(40)25-20-34-28(24-13-8-7-9-14-24)38-29(25)36-26-15-16-33-31(37-26)35-21(2)17-22-11-10-12-23(18-22)19-27(39)42-32(3,4)5/h7-16,18,20-21H,6,17,19H2,1-5H3,(H2,33,34,35,36,37,38)/t21-/m0/s1
InChIKeyABNVXHIYGASYCY-NRFANRHFSA-N
MW568.68 g/mol
LogP5.78
Rot. Bonds11

About ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate

ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate (PubChem CID 86604143) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate
PubChem CID86604143
Molecular FormulaC32H36N6O4
Molecular Weight568.68 g/mol
Exact Mass568.28
IUPAC Nameethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Nc1ccnc(N[C@@H](C)Cc2cccc(CC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C32H36N6O4/c1-6-41-30(40)25-20-34-28(24-13-8-7-9-14-24)38-29(25)36-26-15-16-33-31(37-26)35-21(2)17-22-11-10-12-23(18-22)19-27(39)42-32(3,4)5/h7-16,18,20-21H,6,17,19H2,1-5H3,(H2,33,34,35,36,37,38)/t21-/m0/s1
InChIKeyABNVXHIYGASYCY-NRFANRHFSA-N
XLogP5.78
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate (CID 86604143) is ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1Nc1ccnc(N[C@@H](C)Cc2cccc(CC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate?
The InChIKey is ABNVXHIYGASYCY-NRFANRHFSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-6-41-30(40)25-20-34-28(24-13-8-7-9-14-24)38-29(25)36-26-15-16-33-31(37-26)35-21(2)17-22-11-10-12-23(18-22)19-27(39)42-32(3,4)5/h7-16,18,20-21H,6,17,19H2,1-5H3,(H2,33,34,35,36,37,38)/t21-/m0/s1.
What are the key properties of ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate?
ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate has a molecular weight of 568.68 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[(2S)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 86604143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).