4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol

C30H41ClFN5O — CID 58324870

IUPAC4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1
InChIInChI=1S/C30H41ClFN5O/c1-29(38)8-6-19(7-9-29)15-33-26-22-10-20-11-23(26)14-30(12-20,13-22)18-36-27-25(32)17-35-28(37-27)34-16-21-4-2-3-5-24(21)31/h2-5,17,19-20,22-23,26,33,38H,6-16,18H2,1H3,(H2,34,35,36,37)/t19?,20?,22-,23+,26?,29?,30?
InChIKeyDCDCBZSQEAGDNE-YRRUTXOVSA-N
MW542.14 g/mol
LogP6.02
Rot. Bonds9

About 4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol

4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol (PubChem CID 58324870) has the molecular formula C30H41ClFN5O and a molecular weight of 542.14 g/mol. Its IUPAC name is 4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
PubChem CID58324870
Molecular FormulaC30H41ClFN5O
Molecular Weight542.14 g/mol
Exact Mass541.30
IUPAC Name4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1
InChIInChI=1S/C30H41ClFN5O/c1-29(38)8-6-19(7-9-29)15-33-26-22-10-20-11-23(26)14-30(12-20,13-22)18-36-27-25(32)17-35-28(37-27)34-16-21-4-2-3-5-24(21)31/h2-5,17,19-20,22-23,26,33,38H,6-16,18H2,1H3,(H2,34,35,36,37)/t19?,20?,22-,23+,26?,29?,30?
InChIKeyDCDCBZSQEAGDNE-YRRUTXOVSA-N
XLogP6.02
TPSA82.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.14
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol (CID 58324870) is 4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol is CC1(O)CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1.
What is the InChIKey of 4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
The InChIKey is DCDCBZSQEAGDNE-YRRUTXOVSA-N. The full InChI is InChI=1S/C30H41ClFN5O/c1-29(38)8-6-19(7-9-29)15-33-26-22-10-20-11-23(26)14-30(12-20,13-22)18-36-27-25(32)17-35-28(37-27)34-16-21-4-2-3-5-24(21)31/h2-5,17,19-20,22-23,26,33,38H,6-16,18H2,1H3,(H2,34,35,36,37)/t19?,20?,22-,23+,26?,29?,30?.
What are the key properties of 4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol has a molecular weight of 542.14 g/mol, XLogP of 6.02, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,3S)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 58324870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).