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

C32H37N7O4 — CID 58617504

IUPACethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Nc1ccnc(N[C@@H](C)Cc2cccc(CNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C32H37N7O4/c1-6-42-29(40)25-20-34-27(24-13-8-7-9-14-24)39-28(25)37-26-15-16-33-30(38-26)36-21(2)17-22-11-10-12-23(18-22)19-35-31(41)43-32(3,4)5/h7-16,18,20-21H,6,17,19H2,1-5H3,(H,35,41)(H2,33,34,36,37,38,39)/t21-/m0/s1
InChIKeyWTPTUOGBXZHGSQ-NRFANRHFSA-N
MW583.69 g/mol
LogP5.92
Rot. Bonds11

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

ethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate (PubChem CID 58617504) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is ethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate
PubChem CID58617504
Molecular FormulaC32H37N7O4
Molecular Weight583.69 g/mol
Exact Mass583.29
IUPAC Nameethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Nc1ccnc(N[C@@H](C)Cc2cccc(CNC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C32H37N7O4/c1-6-42-29(40)25-20-34-27(24-13-8-7-9-14-24)39-28(25)37-26-15-16-33-30(38-26)36-21(2)17-22-11-10-12-23(18-22)19-35-31(41)43-32(3,4)5/h7-16,18,20-21H,6,17,19H2,1-5H3,(H,35,41)(H2,33,34,36,37,38,39)/t21-/m0/s1
InChIKeyWTPTUOGBXZHGSQ-NRFANRHFSA-N
XLogP5.92
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Ethyl 2-phenyl-4-((phenylmethyl)amino)-5-pyrimidinecarboxylate
CID 673361
US9579320, Example 12
CID 59199557
US9579320, Example 48
CID 59199574
Ethyl 4-[(2,3-difluorophenyl)methylamino]-2-pyridin-4-ylpyrimidine-5-carboxylate
CID 46102773
Ethyl 4-[(2,3-difluorobenzyl)amino]-2-(3-pyridyl)-5-pyrimidinecarboxylate
CID 46102775
Ethyl 4-(pyridin-4-ylmethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102809
Ethyl 4-(2-pyridin-2-ylethylamino)-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 132457821
Ethyl 4-(2-pyridin-4-ylethylamino)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 132460672
ethyl 4-[3-(N-methylanilino)propylamino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 132460788
Ethyl 2-(3,4-difluorophenyl)-4-(2-(pyridin-2-yl)ethylamino)pyrimidine-5-carboxylate
CID 57815148
tert-butyl N-[[3-[(2S)-2-[[4-[[2-(2,4-difluorophenyl)pyrimidin-4-yl]-methylamino]pyrimidin-2-yl]amino]propyl]phenyl]methyl]carbamate
CID 58617462
Ethyl 4-(2-fluoropyrimidin-4-ylamino)-2-phenylpyrimidine-5-carboxylate
CID 58617463

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate (CID 58617504) is ethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]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-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1Nc1ccnc(N[C@@H](C)Cc2cccc(CNC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of ethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate?
The InChIKey is WTPTUOGBXZHGSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-6-42-29(40)25-20-34-27(24-13-8-7-9-14-24)39-28(25)37-26-15-16-33-30(38-26)36-21(2)17-22-11-10-12-23(18-22)19-35-31(41)43-32(3,4)5/h7-16,18,20-21H,6,17,19H2,1-5H3,(H,35,41)(H2,33,34,36,37,38,39)/t21-/m0/s1.
What are the key properties of ethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate?
ethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate has a molecular weight of 583.69 g/mol, XLogP of 5.92, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[(2S)-1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propan-2-yl]amino]pyrimidin-4-yl]amino]-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 58617504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).