tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate

C29H37N7O2 — CID 45482883

IUPACtert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC[C@H](C)NC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C29H37N7O2/c1-19(2)36-18-32-24-25(30-17-21-12-14-23(15-13-21)22-10-8-7-9-11-22)34-27(35-26(24)36)31-16-20(3)33-28(37)38-29(4,5)6/h7-15,18-20H,16-17H2,1-6H3,(H,33,37)(H2,30,31,34,35)/t20-/m0/s1
InChIKeyFLAXOPAQNSCEQG-FQEVSTJZSA-N
MW515.66 g/mol
LogP6.01
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 45482883) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate
PubChem CID45482883
Molecular FormulaC29H37N7O2
Molecular Weight515.66 g/mol
Exact Mass515.30
IUPAC Nametert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC[C@H](C)NC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C29H37N7O2/c1-19(2)36-18-32-24-25(30-17-21-12-14-23(15-13-21)22-10-8-7-9-11-22)34-27(35-26(24)36)31-16-20(3)33-28(37)38-29(4,5)6/h7-15,18-20H,16-17H2,1-6H3,(H,33,37)(H2,30,31,34,35)/t20-/m0/s1
InChIKeyFLAXOPAQNSCEQG-FQEVSTJZSA-N
XLogP6.01
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate (CID 45482883) is tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC[C@H](C)NC(=O)OC(C)(C)C)nc21.
What is the InChIKey of tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is FLAXOPAQNSCEQG-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-19(2)36-18-32-24-25(30-17-21-12-14-23(15-13-21)22-10-8-7-9-11-22)34-27(35-26(24)36)31-16-20(3)33-28(37)38-29(4,5)6/h7-15,18-20H,16-17H2,1-6H3,(H,33,37)(H2,30,31,34,35)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 515.66 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 45482883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).