tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

C28H35ClN6O2 — CID 67183981

IUPACtert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C2CC3C[C@@H](C2)CC1(CNc1nc(NCc2ccccc2Cl)ncc1C#N)C3
InChIInChI=1S/C28H35ClN6O2/c1-27(2,3)37-26(36)34-23-20-9-17-8-18(10-20)12-28(23,11-17)16-33-24-21(13-30)15-32-25(35-24)31-14-19-6-4-5-7-22(19)29/h4-7,15,17-18,20,23H,8-12,14,16H2,1-3H3,(H,34,36)(H2,31,32,33,35)/t17-,18?,20?,23-,28?/m0/s1
InChIKeySWPCBSPUSDNMJY-FPEMKLHISA-N
MW523.08 g/mol
LogP5.75
Rot. Bonds7

About tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (PubChem CID 67183981) has the molecular formula C28H35ClN6O2 and a molecular weight of 523.08 g/mol. Its IUPAC name is tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
PubChem CID67183981
Molecular FormulaC28H35ClN6O2
Molecular Weight523.08 g/mol
Exact Mass522.25
IUPAC Nametert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C2CC3C[C@@H](C2)CC1(CNc1nc(NCc2ccccc2Cl)ncc1C#N)C3
InChIInChI=1S/C28H35ClN6O2/c1-27(2,3)37-26(36)34-23-20-9-17-8-18(10-20)12-28(23,11-17)16-33-24-21(13-30)15-32-25(35-24)31-14-19-6-4-5-7-22(19)29/h4-7,15,17-18,20,23H,8-12,14,16H2,1-3H3,(H,34,36)(H2,31,32,33,35)/t17-,18?,20?,23-,28?/m0/s1
InChIKeySWPCBSPUSDNMJY-FPEMKLHISA-N
XLogP5.75
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (CID 67183981) is tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is CC(C)(C)OC(=O)N[C@H]1C2CC3C[C@@H](C2)CC1(CNc1nc(NCc2ccccc2Cl)ncc1C#N)C3.
What is the InChIKey of tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The InChIKey is SWPCBSPUSDNMJY-FPEMKLHISA-N. The full InChI is InChI=1S/C28H35ClN6O2/c1-27(2,3)37-26(36)34-23-20-9-17-8-18(10-20)12-28(23,11-17)16-33-24-21(13-30)15-32-25(35-24)31-14-19-6-4-5-7-22(19)29/h4-7,15,17-18,20,23H,8-12,14,16H2,1-3H3,(H,34,36)(H2,31,32,33,35)/t17-,18?,20?,23-,28?/m0/s1.
What are the key properties of tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate has a molecular weight of 523.08 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 67183981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).