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

C30H43FN6OS — CID 58325124

IUPAC4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
SMILESCSc1ncccc1CNc1ncc(F)c(NCC23CC4C[C@H](C2)C(NCC2CCC(C)(O)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C30H43FN6OS/c1-29(38)7-5-19(6-8-29)15-33-25-22-10-20-11-23(25)14-30(12-20,13-22)18-36-26-24(31)17-35-28(37-26)34-16-21-4-3-9-32-27(21)39-2/h3-4,9,17,19-20,22-23,25,33,38H,5-8,10-16,18H2,1-2H3,(H2,34,35,36,37)/t19?,20?,22-,23+,25?,29?,30?
InChIKeyMUVMMNKKIZAARK-IKAVWOMDSA-N
MW554.78 g/mol
LogP5.48
Rot. Bonds10

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

4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol (PubChem CID 58325124) has the molecular formula C30H43FN6OS and a molecular weight of 554.78 g/mol. Its IUPAC name is 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-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-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
PubChem CID58325124
Molecular FormulaC30H43FN6OS
Molecular Weight554.78 g/mol
Exact Mass554.32
IUPAC Name4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
SMILESCSc1ncccc1CNc1ncc(F)c(NCC23CC4C[C@H](C2)C(NCC2CCC(C)(O)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C30H43FN6OS/c1-29(38)7-5-19(6-8-29)15-33-25-22-10-20-11-23(25)14-30(12-20,13-22)18-36-26-24(31)17-35-28(37-26)34-16-21-4-3-9-32-27(21)39-2/h3-4,9,17,19-20,22-23,25,33,38H,5-8,10-16,18H2,1-2H3,(H2,34,35,36,37)/t19?,20?,22-,23+,25?,29?,30?
InChIKeyMUVMMNKKIZAARK-IKAVWOMDSA-N
XLogP5.48
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-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-[[[5-fluoro-2-[(2-methylsulfanyl-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-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol (CID 58325124) is 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol is CSc1ncccc1CNc1ncc(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-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
The InChIKey is MUVMMNKKIZAARK-IKAVWOMDSA-N. The full InChI is InChI=1S/C30H43FN6OS/c1-29(38)7-5-19(6-8-29)15-33-25-22-10-20-11-23(25)14-30(12-20,13-22)18-36-26-24(31)17-35-28(37-26)34-16-21-4-3-9-32-27(21)39-2/h3-4,9,17,19-20,22-23,25,33,38H,5-8,10-16,18H2,1-2H3,(H2,34,35,36,37)/t19?,20?,22-,23+,25?,29?,30?.
What are the key properties of 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol has a molecular weight of 554.78 g/mol, XLogP of 5.48, 10 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-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 58325124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).