tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate

C31H33N7O2 — CID 143209423

IUPACtert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate
SMILESC#C[C@H](NC(=O)OC(C)(C)C)c1ccc(CCNc2nccc(N(C)c3ccnc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C31H33N7O2/c1-6-25(35-30(39)40-31(2,3)4)23-14-12-22(13-15-23)16-19-33-29-34-21-18-27(37-29)38(5)26-17-20-32-28(36-26)24-10-8-7-9-11-24/h1,7-15,17-18,20-21,25H,16,19H2,2-5H3,(H,35,39)(H,33,34,37)/t25-/m0/s1
InChIKeyUVEJUDVUZVIPED-VWLOTQADSA-N
MW535.65 g/mol
LogP5.56
Rot. Bonds9

About tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate

tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate (PubChem CID 143209423) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate
PubChem CID143209423
Molecular FormulaC31H33N7O2
Molecular Weight535.65 g/mol
Exact Mass535.27
IUPAC Nametert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate
SMILESC#C[C@H](NC(=O)OC(C)(C)C)c1ccc(CCNc2nccc(N(C)c3ccnc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C31H33N7O2/c1-6-25(35-30(39)40-31(2,3)4)23-14-12-22(13-15-23)16-19-33-29-34-21-18-27(37-29)38(5)26-17-20-32-28(36-26)24-10-8-7-9-11-24/h1,7-15,17-18,20-21,25H,16,19H2,2-5H3,(H,35,39)(H,33,34,37)/t25-/m0/s1
InChIKeyUVEJUDVUZVIPED-VWLOTQADSA-N
XLogP5.56
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate is C#C[C@H](NC(=O)OC(C)(C)C)c1ccc(CCNc2nccc(N(C)c3ccnc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate?
The InChIKey is UVEJUDVUZVIPED-VWLOTQADSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-6-25(35-30(39)40-31(2,3)4)23-14-12-22(13-15-23)16-19-33-29-34-21-18-27(37-29)38(5)26-17-20-32-28(36-26)24-10-8-7-9-11-24/h1,7-15,17-18,20-21,25H,16,19H2,2-5H3,(H,35,39)(H,33,34,37)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate?
tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[2-[[4-[methyl-(2-phenylpyrimidin-4-yl)amino]pyrimidin-2-yl]amino]ethyl]phenyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 143209423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).