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

C31H45FN6OS — CID 58324768

IUPAC4-[[[(1R,3S)-5-[[[2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
SMILESCCSc1ncccc1CNc1ncc(F)c(NCC23CC4C[C@H](C2)C(NCC2CCC(C)(O)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C31H45FN6OS/c1-3-40-28-22(5-4-10-33-28)17-35-29-36-18-25(32)27(38-29)37-19-31-13-21-11-23(14-31)26(24(12-21)15-31)34-16-20-6-8-30(2,39)9-7-20/h4-5,10,18,20-21,23-24,26,34,39H,3,6-9,11-17,19H2,1-2H3,(H2,35,36,37,38)/t20?,21?,23-,24+,26?,30?,31?
InChIKeyGQZQUSGHBVPGCB-IWCWFDOOSA-N
MW568.81 g/mol
LogP5.87
Rot. Bonds11

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

4-[[[(1R,3S)-5-[[[2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol (PubChem CID 58324768) has the molecular formula C31H45FN6OS and a molecular weight of 568.81 g/mol. Its IUPAC name is 4-[[[(1R,3S)-5-[[[2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[[(1R,3S)-5-[[[2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
PubChem CID58324768
Molecular FormulaC31H45FN6OS
Molecular Weight568.81 g/mol
Exact Mass568.34
IUPAC Name4-[[[(1R,3S)-5-[[[2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
SMILESCCSc1ncccc1CNc1ncc(F)c(NCC23CC4C[C@H](C2)C(NCC2CCC(C)(O)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C31H45FN6OS/c1-3-40-28-22(5-4-10-33-28)17-35-29-36-18-25(32)27(38-29)37-19-31-13-21-11-23(14-31)26(24(12-21)15-31)34-16-20-6-8-30(2,39)9-7-20/h4-5,10,18,20-21,23-24,26,34,39H,3,6-9,11-17,19H2,1-2H3,(H2,35,36,37,38)/t20?,21?,23-,24+,26?,30?,31?
InChIKeyGQZQUSGHBVPGCB-IWCWFDOOSA-N
XLogP5.87
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[[(1R,3S)-5-[[[2-[(2-ethylsulfanyl-3-pyridinyl)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-ethylsulfanyl-3-pyridinyl)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-ethylsulfanyl-3-pyridinyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol (CID 58324768) is 4-[[[(1R,3S)-5-[[[2-[(2-ethylsulfanyl-3-pyridinyl)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-ethylsulfanyl-3-pyridinyl)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-ethylsulfanyl-3-pyridinyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol is CCSc1ncccc1CNc1ncc(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-[[[2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
The InChIKey is GQZQUSGHBVPGCB-IWCWFDOOSA-N. The full InChI is InChI=1S/C31H45FN6OS/c1-3-40-28-22(5-4-10-33-28)17-35-29-36-18-25(32)27(38-29)37-19-31-13-21-11-23(14-31)26(24(12-21)15-31)34-16-20-6-8-30(2,39)9-7-20/h4-5,10,18,20-21,23-24,26,34,39H,3,6-9,11-17,19H2,1-2H3,(H2,35,36,37,38)/t20?,21?,23-,24+,26?,30?,31?.
What are the key properties of 4-[[[(1R,3S)-5-[[[2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
4-[[[(1R,3S)-5-[[[2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol has a molecular weight of 568.81 g/mol, XLogP of 5.87, 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-[[[2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 58324768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).