tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate

C29H37ClN6O2 — CID 143949142

IUPACtert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccc(Cl)cc4)ncc1C#N)(C3)C2
InChIInChI=1S/C29H37ClN6O2/c1-28(2,3)38-27(37)34-16-24-20-8-19-9-21(24)12-29(10-19,11-20)17-35-25-22(13-31)15-33-26(36-25)32-14-18-4-6-23(30)7-5-18/h4-7,15,19-21,24H,8-12,14,16-17H2,1-3H3,(H,34,37)(H2,32,33,35,36)/t19?,20-,21+,24?,29?
InChIKeyRTDAEQMCEMJYJP-BWZZGGJSSA-N
MW537.11 g/mol
LogP5.99
Rot. Bonds8

About tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate

tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate (PubChem CID 143949142) has the molecular formula C29H37ClN6O2 and a molecular weight of 537.11 g/mol. Its IUPAC name is tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate
PubChem CID143949142
Molecular FormulaC29H37ClN6O2
Molecular Weight537.11 g/mol
Exact Mass536.27
IUPAC Nametert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccc(Cl)cc4)ncc1C#N)(C3)C2
InChIInChI=1S/C29H37ClN6O2/c1-28(2,3)38-27(37)34-16-24-20-8-19-9-21(24)12-29(10-19,11-20)17-35-25-22(13-31)15-33-26(36-25)32-14-18-4-6-23(30)7-5-18/h4-7,15,19-21,24H,8-12,14,16-17H2,1-3H3,(H,34,37)(H2,32,33,35,36)/t19?,20-,21+,24?,29?
InChIKeyRTDAEQMCEMJYJP-BWZZGGJSSA-N
XLogP5.99
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.11
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[(1S,3R)-5-[[[5-cyano-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate
CID 143949276
tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58324881
butan-2-yl N-[[5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate
CID 143949273
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325023
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58324757
tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(1,2-dihydroxyethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325269
tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 67183981
N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide
CID 143949226
2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 143949369
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile
CID 143949283
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324878
benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325401

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate (CID 143949142) is tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccc(Cl)cc4)ncc1C#N)(C3)C2.
What is the InChIKey of tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate?
The InChIKey is RTDAEQMCEMJYJP-BWZZGGJSSA-N. The full InChI is InChI=1S/C29H37ClN6O2/c1-28(2,3)38-27(37)34-16-24-20-8-19-9-21(24)12-29(10-19,11-20)17-35-25-22(13-31)15-33-26(36-25)32-14-18-4-6-23(30)7-5-18/h4-7,15,19-21,24H,8-12,14,16-17H2,1-3H3,(H,34,37)(H2,32,33,35,36)/t19?,20-,21+,24?,29?.
What are the key properties of tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate?
tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate has a molecular weight of 537.11 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate is sourced from PubChem (CID 143949142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).