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

C29H38N6O3 — CID 58325023

IUPACtert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCOc1ccccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC(=O)OC(C)(C)C)[C@@H](C4)C3)n1
InChIInChI=1S/C29H38N6O3/c1-28(2,3)38-27(36)34-24-20-9-18-10-21(24)13-29(11-18,12-20)17-33-25-22(14-30)16-32-26(35-25)31-15-19-7-5-6-8-23(19)37-4/h5-8,16,18,20-21,24H,9-13,15,17H2,1-4H3,(H,34,36)(H2,31,32,33,35)/t18?,20-,21+,24?,29?
InChIKeyRENQMMOBTHSEDR-KRXKOZHYSA-N
MW518.66 g/mol
LogP5.10
Rot. Bonds8

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

tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (PubChem CID 58325023) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
PubChem CID58325023
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC Nametert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCOc1ccccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC(=O)OC(C)(C)C)[C@@H](C4)C3)n1
InChIInChI=1S/C29H38N6O3/c1-28(2,3)38-27(36)34-24-20-9-18-10-21(24)13-29(11-18,12-20)17-33-25-22(14-30)16-32-26(35-25)31-15-19-7-5-6-8-23(19)37-4/h5-8,16,18,20-21,24H,9-13,15,17H2,1-4H3,(H,34,36)(H2,31,32,33,35)/t18?,20-,21+,24?,29?
InChIKeyRENQMMOBTHSEDR-KRXKOZHYSA-N
XLogP5.10
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58324881
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
4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 76761088
tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate
CID 58324726
4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760966
tert-butyl N-[(2S,7S)-1-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 67183981
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
4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325191
2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 143949369
4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 143949291
4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58325375

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (CID 58325023) is tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is COc1ccccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC(=O)OC(C)(C)C)[C@@H](C4)C3)n1.
What is the InChIKey of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The InChIKey is RENQMMOBTHSEDR-KRXKOZHYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-28(2,3)38-27(36)34-24-20-9-18-10-21(24)13-29(11-18,12-20)17-33-25-22(14-30)16-32-26(35-25)31-15-19-7-5-6-8-23(19)37-4/h5-8,16,18,20-21,24H,9-13,15,17H2,1-4H3,(H,34,36)(H2,31,32,33,35)/t18?,20-,21+,24?,29?.
What are the key properties of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate has a molecular weight of 518.66 g/mol, XLogP of 5.10, 8 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-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58325023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).