methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate

C30H30N4O2 — CID 59362290

IUPACmethyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Nc3nc(N[C@@H](C)c4ccccc4)cc(-c4ccccc4)n3)cc2)CCC1
InChIInChI=1S/C30H30N4O2/c1-21(22-10-5-3-6-11-22)31-27-20-26(23-12-7-4-8-13-23)33-29(34-27)32-25-16-14-24(15-17-25)30(18-9-19-30)28(35)36-2/h3-8,10-17,20-21H,9,18-19H2,1-2H3,(H2,31,32,33,34)/t21-/m0/s1
InChIKeyYLGWYDWXWASLDN-NRFANRHFSA-N
MW478.60 g/mol
LogP6.66
Rot. Bonds8

About methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate

methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate (PubChem CID 59362290) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
PubChem CID59362290
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Namemethyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Nc3nc(N[C@@H](C)c4ccccc4)cc(-c4ccccc4)n3)cc2)CCC1
InChIInChI=1S/C30H30N4O2/c1-21(22-10-5-3-6-11-22)31-27-20-26(23-12-7-4-8-13-23)33-29(34-27)32-25-16-14-24(15-17-25)30(18-9-19-30)28(35)36-2/h3-8,10-17,20-21H,9,18-19H2,1-2H3,(H2,31,32,33,34)/t21-/m0/s1
InChIKeyYLGWYDWXWASLDN-NRFANRHFSA-N
XLogP6.66
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate (CID 59362290) is methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate is COC(=O)C1(c2ccc(Nc3nc(N[C@@H](C)c4ccccc4)cc(-c4ccccc4)n3)cc2)CCC1.
What is the InChIKey of methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The InChIKey is YLGWYDWXWASLDN-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-21(22-10-5-3-6-11-22)31-27-20-26(23-12-7-4-8-13-23)33-29(34-27)32-25-16-14-24(15-17-25)30(18-9-19-30)28(35)36-2/h3-8,10-17,20-21H,9,18-19H2,1-2H3,(H2,31,32,33,34)/t21-/m0/s1.
What are the key properties of methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 59362290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).