tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate

C32H39N7O2 — CID 91312407

IUPACtert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate
SMILESCc1cc(N(C)c2ccnc(-c3ccccc3)n2)nc(NC(C)Cc2cccc(C(C)NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C32H39N7O2/c1-21(18-24-12-11-15-26(20-24)23(3)36-31(40)41-32(4,5)6)34-30-35-22(2)19-28(38-30)39(7)27-16-17-33-29(37-27)25-13-9-8-10-14-25/h8-17,19-21,23H,18H2,1-7H3,(H,36,40)(H,34,35,38)
InChIKeyRYZFDZNFSWIKLT-UHFFFAOYSA-N
MW553.71 g/mol
LogP6.64
Rot. Bonds9

About tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate

tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate (PubChem CID 91312407) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate
PubChem CID91312407
Molecular FormulaC32H39N7O2
Molecular Weight553.71 g/mol
Exact Mass553.32
IUPAC Nametert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate
SMILESCc1cc(N(C)c2ccnc(-c3ccccc3)n2)nc(NC(C)Cc2cccc(C(C)NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C32H39N7O2/c1-21(18-24-12-11-15-26(20-24)23(3)36-31(40)41-32(4,5)6)34-30-35-22(2)19-28(38-30)39(7)27-16-17-33-29(37-27)25-13-9-8-10-14-25/h8-17,19-21,23H,18H2,1-7H3,(H,36,40)(H,34,35,38)
InChIKeyRYZFDZNFSWIKLT-UHFFFAOYSA-N
XLogP6.64
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
CID 72999657
benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895
tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate
CID 143209423
4-N-methyl-2-N-[(2S)-1-[3-(2-methyl-4H-pyrimidin-3-yl)phenyl]propan-2-yl]-4-N-(2-phenylpyrimidin-4-yl)pyrimidine-2,4-diamine
CID 143209404
tert-butyl N-[(1S)-2-phenyl-1-(2-phenylpyrimidin-4-yl)ethyl]carbamate
CID 101394448
3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid
CID 123194138
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
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
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
2-N-[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]-4-N-methyl-4-N-(3-methyl-7-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine
CID 11977629
2-N-[(2S)-1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-[2-(2,4-difluorophenyl)pyrimidin-4-yl]-4-N-methylpyrimidine-2,4-diamine
CID 11641193
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate (CID 91312407) is tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate is Cc1cc(N(C)c2ccnc(-c3ccccc3)n2)nc(NC(C)Cc2cccc(C(C)NC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate?
The InChIKey is RYZFDZNFSWIKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-21(18-24-12-11-15-26(20-24)23(3)36-31(40)41-32(4,5)6)34-30-35-22(2)19-28(38-30)39(7)27-16-17-33-29(37-27)25-13-9-8-10-14-25/h8-17,19-21,23H,18H2,1-7H3,(H,36,40)(H,34,35,38).
What are the key properties of tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate?
tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate has a molecular weight of 553.71 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[2-[[4-methyl-6-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 91312407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).