2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine

C31H43ClFN5O2S — CID 58324828

IUPAC2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine
SMILESCCS(=O)(=O)C1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1
InChIInChI=1S/C31H43ClFN5O2S/c1-2-41(39,40)25-9-7-20(8-10-25)16-34-28-23-11-21-12-24(28)15-31(13-21,14-23)19-37-29-27(33)18-36-30(38-29)35-17-22-5-3-4-6-26(22)32/h3-6,18,20-21,23-25,28,34H,2,7-17,19H2,1H3,(H2,35,36,37,38)/t20?,21?,23-,24+,25?,28?,31?
InChIKeyAIGQTOUGGPTVEU-RIAYCSJWSA-N
MW604.24 g/mol
LogP6.07
Rot. Bonds11

About 2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine

2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine (PubChem CID 58324828) has the molecular formula C31H43ClFN5O2S and a molecular weight of 604.24 g/mol. Its IUPAC name is 2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine
PubChem CID58324828
Molecular FormulaC31H43ClFN5O2S
Molecular Weight604.24 g/mol
Exact Mass603.28
IUPAC Name2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine
SMILESCCS(=O)(=O)C1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1
InChIInChI=1S/C31H43ClFN5O2S/c1-2-41(39,40)25-9-7-20(8-10-25)16-34-28-23-11-21-12-24(28)15-31(13-21,14-23)19-37-29-27(33)18-36-30(38-29)35-17-22-5-3-4-6-26(22)32/h3-6,18,20-21,23-25,28,34H,2,7-17,19H2,1H3,(H2,35,36,37,38)/t20?,21?,23-,24+,25?,28?,31?
InChIKeyAIGQTOUGGPTVEU-RIAYCSJWSA-N
XLogP6.07
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.24
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine (CID 58324828) is 2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine is CCS(=O)(=O)C1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1.
What is the InChIKey of 2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine?
The InChIKey is AIGQTOUGGPTVEU-RIAYCSJWSA-N. The full InChI is InChI=1S/C31H43ClFN5O2S/c1-2-41(39,40)25-9-7-20(8-10-25)16-34-28-23-11-21-12-24(28)15-31(13-21,14-23)19-37-29-27(33)18-36-30(38-29)35-17-22-5-3-4-6-26(22)32/h3-6,18,20-21,23-25,28,34H,2,7-17,19H2,1H3,(H2,35,36,37,38)/t20?,21?,23-,24+,25?,28?,31?.
What are the key properties of 2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine?
2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine has a molecular weight of 604.24 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 58324828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).