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

C27H34ClN7O2 — CID 58324881

IUPACtert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4cccnc4Cl)ncc1C#N)(C3)C2
InChIInChI=1S/C27H34ClN7O2/c1-26(2,3)37-25(36)34-21-18-7-16-8-19(21)11-27(9-16,10-18)15-33-23-20(12-29)14-32-24(35-23)31-13-17-5-4-6-30-22(17)28/h4-6,14,16,18-19,21H,7-11,13,15H2,1-3H3,(H,34,36)(H2,31,32,33,35)/t16?,18-,19+,21?,27?
InChIKeyWDLYMBAAHHGFTE-LWAKJXDZSA-N
MW524.07 g/mol
LogP5.14
Rot. Bonds7

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

tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (PubChem CID 58324881) has the molecular formula C27H34ClN7O2 and a molecular weight of 524.07 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
PubChem CID58324881
Molecular FormulaC27H34ClN7O2
Molecular Weight524.07 g/mol
Exact Mass523.25
IUPAC Nametert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4cccnc4Cl)ncc1C#N)(C3)C2
InChIInChI=1S/C27H34ClN7O2/c1-26(2,3)37-25(36)34-21-18-7-16-8-19(21)11-27(9-16,10-18)15-33-23-20(12-29)14-32-24(35-23)31-13-17-5-4-6-30-22(17)28/h4-6,14,16,18-19,21H,7-11,13,15H2,1-3H3,(H,34,36)(H2,31,32,33,35)/t16?,18-,19+,21?,27?
InChIKeyWDLYMBAAHHGFTE-LWAKJXDZSA-N
XLogP5.14
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.07
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperidin-4-yl]carbamate
CID 56676142
tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58324759
tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58324843
tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325033
tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325058
tert-butyl N-[(1R,3S)-5-[[[5-cyano-2-[(2,3,5-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325150
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325212
tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate
CID 58325262
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(3,4-difluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325264
tert-butyl N-[(1R,5S)-3-[[[5-cyano-2-[(2-fluorophenyl)methylamino]pyrimidin-4-yl]amino]methyl]-9-bicyclo[3.3.1]nonanyl]carbamate
CID 68333206
tert-butyl N-[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate
CID 86650626
tert-butyl N-[(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]carbamate
CID 86650627

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (CID 58324881) is tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is CC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4cccnc4Cl)ncc1C#N)(C3)C2.
What is the InChIKey of tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The InChIKey is WDLYMBAAHHGFTE-LWAKJXDZSA-N. The full InChI is InChI=1S/C27H34ClN7O2/c1-26(2,3)37-25(36)34-21-18-7-16-8-19(21)11-27(9-16,10-18)15-33-23-20(12-29)14-32-24(35-23)31-13-17-5-4-6-30-22(17)28/h4-6,14,16,18-19,21H,7-11,13,15H2,1-3H3,(H,34,36)(H2,31,32,33,35)/t16?,18-,19+,21?,27?.
What are the key properties of tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate has a molecular weight of 524.07 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58324881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).