4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol

C32H47FN6O2 — CID 58325233

IUPAC4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
SMILESCC(C)Oc1ncccc1CNc1ncc(F)c(NCC23CC4C[C@H](C2)C(NCC2CCC(C)(O)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C32H47FN6O2/c1-20(2)41-29-23(5-4-10-34-29)17-36-30-37-18-26(33)28(39-30)38-19-32-13-22-11-24(14-32)27(25(12-22)15-32)35-16-21-6-8-31(3,40)9-7-21/h4-5,10,18,20-22,24-25,27,35,40H,6-9,11-17,19H2,1-3H3,(H2,36,37,38,39)/t21?,22?,24-,25+,27?,31?,32?
InChIKeyXEMRCFBYVUDEHG-ZBSPMFOYSA-N
MW566.77 g/mol
LogP5.55
Rot. Bonds11

About 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol

4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol (PubChem CID 58325233) has the molecular formula C32H47FN6O2 and a molecular weight of 566.77 g/mol. Its IUPAC name is 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
PubChem CID58325233
Molecular FormulaC32H47FN6O2
Molecular Weight566.77 g/mol
Exact Mass566.37
IUPAC Name4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
SMILESCC(C)Oc1ncccc1CNc1ncc(F)c(NCC23CC4C[C@H](C2)C(NCC2CCC(C)(O)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C32H47FN6O2/c1-20(2)41-29-23(5-4-10-34-29)17-36-30-37-18-26(33)28(39-30)38-19-32-13-22-11-24(14-32)27(25(12-22)15-32)35-16-21-6-8-31(3,40)9-7-21/h4-5,10,18,20-22,24-25,27,35,40H,6-9,11-17,19H2,1-3H3,(H2,36,37,38,39)/t21?,22?,24-,25+,27?,31?,32?
InChIKeyXEMRCFBYVUDEHG-ZBSPMFOYSA-N
XLogP5.55
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.77
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol (CID 58325233) is 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol is CC(C)Oc1ncccc1CNc1ncc(F)c(NCC23CC4C[C@H](C2)C(NCC2CCC(C)(O)CC2)[C@@H](C4)C3)n1.
What is the InChIKey of 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
The InChIKey is XEMRCFBYVUDEHG-ZBSPMFOYSA-N. The full InChI is InChI=1S/C32H47FN6O2/c1-20(2)41-29-23(5-4-10-34-29)17-36-30-37-18-26(33)28(39-30)38-19-32-13-22-11-24(14-32)27(25(12-22)15-32)35-16-21-6-8-31(3,40)9-7-21/h4-5,10,18,20-22,24-25,27,35,40H,6-9,11-17,19H2,1-3H3,(H2,36,37,38,39)/t21?,22?,24-,25+,27?,31?,32?.
What are the key properties of 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol has a molecular weight of 566.77 g/mol, XLogP of 5.55, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 58325233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).