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

C29H41FN6OS — CID 58325231

IUPAC4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexan-1-ol
SMILESCSc1ncccc1CNc1ncc(F)c(NCC23CC4C[C@H](C2)C(NCC2CCC(O)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C29H41FN6OS/c1-38-27-20(3-2-8-31-27)15-33-28-34-16-24(30)26(36-28)35-17-29-11-19-9-21(12-29)25(22(10-19)13-29)32-14-18-4-6-23(37)7-5-18/h2-3,8,16,18-19,21-23,25,32,37H,4-7,9-15,17H2,1H3,(H2,33,34,35,36)/t18?,19?,21-,22+,23?,25?,29?
InChIKeyCYWBAASVFDGYGE-AQZASAKHSA-N
MW540.75 g/mol
LogP5.09
Rot. Bonds10

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

4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexan-1-ol (PubChem CID 58325231) has the molecular formula C29H41FN6OS and a molecular weight of 540.75 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]cyclohexan-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]cyclohexan-1-ol
PubChem CID58325231
Molecular FormulaC29H41FN6OS
Molecular Weight540.75 g/mol
Exact Mass540.30
IUPAC Name4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexan-1-ol
SMILESCSc1ncccc1CNc1ncc(F)c(NCC23CC4C[C@H](C2)C(NCC2CCC(O)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C29H41FN6OS/c1-38-27-20(3-2-8-31-27)15-33-28-34-16-24(30)26(36-28)35-17-29-11-19-9-21(12-29)25(22(10-19)13-29)32-14-18-4-6-23(37)7-5-18/h2-3,8,16,18-19,21-23,25,32,37H,4-7,9-15,17H2,1H3,(H2,33,34,35,36)/t18?,19?,21-,22+,23?,25?,29?
InChIKeyCYWBAASVFDGYGE-AQZASAKHSA-N
XLogP5.09
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.09
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]cyclohexan-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]cyclohexan-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]cyclohexan-1-ol (CID 58325231) is 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexan-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]cyclohexan-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]cyclohexan-1-ol is CSc1ncccc1CNc1ncc(F)c(NCC23CC4C[C@H](C2)C(NCC2CCC(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]cyclohexan-1-ol?
The InChIKey is CYWBAASVFDGYGE-AQZASAKHSA-N. The full InChI is InChI=1S/C29H41FN6OS/c1-38-27-20(3-2-8-31-27)15-33-28-34-16-24(30)26(36-28)35-17-29-11-19-9-21(12-29)25(22(10-19)13-29)32-14-18-4-6-23(37)7-5-18/h2-3,8,16,18-19,21-23,25,32,37H,4-7,9-15,17H2,1H3,(H2,33,34,35,36)/t18?,19?,21-,22+,23?,25?,29?.
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]cyclohexan-1-ol?
4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexan-1-ol has a molecular weight of 540.75 g/mol, XLogP of 5.09, 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]cyclohexan-1-ol is sourced from PubChem (CID 58325231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).