4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile

C25H31N5OS — CID 143949071

IUPAC4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESCC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4S(C)=O)ncc1C#N)(C3)C2
InChIInChI=1S/C25H31N5OS/c1-16-19-7-17-8-20(16)11-25(9-17,10-19)15-29-23-21(12-26)14-28-24(30-23)27-13-18-5-3-4-6-22(18)32(2)31/h3-6,14,16-17,19-20H,7-11,13,15H2,1-2H3,(H2,27,28,29,30)/t16?,17?,19-,20+,25?,32?
InChIKeyPWSSXBZTNAGLLS-IKDVNGAESA-N
MW449.62 g/mol
LogP4.57
Rot. Bonds7

About 4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile

4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 143949071) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID143949071
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESCC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4S(C)=O)ncc1C#N)(C3)C2
InChIInChI=1S/C25H31N5OS/c1-16-19-7-17-8-20(16)11-25(9-17,10-19)15-29-23-21(12-26)14-28-24(30-23)27-13-18-5-3-4-6-22(18)32(2)31/h3-6,14,16-17,19-20H,7-11,13,15H2,1-2H3,(H2,27,28,29,30)/t16?,17?,19-,20+,25?,32?
InChIKeyPWSSXBZTNAGLLS-IKDVNGAESA-N
XLogP4.57
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324820
4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 76761088
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-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760966
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325404
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58325266
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325023
2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine
CID 143949309
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58324937
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 143949334
4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 46182011

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile (CID 143949071) is 4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile is CC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4S(C)=O)ncc1C#N)(C3)C2.
What is the InChIKey of 4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is PWSSXBZTNAGLLS-IKDVNGAESA-N. The full InChI is InChI=1S/C25H31N5OS/c1-16-19-7-17-8-20(16)11-25(9-17,10-19)15-29-23-21(12-26)14-28-24(30-23)27-13-18-5-3-4-6-22(18)32(2)31/h3-6,14,16-17,19-20H,7-11,13,15H2,1-2H3,(H2,27,28,29,30)/t16?,17?,19-,20+,25?,32?.
What are the key properties of 4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 449.62 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143949071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).