1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol

C26H32ClFN4O — CID 59160338

IUPAC1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESOC(CNc1ncnc2c1CCN(Cc1ccc(Cl)c(F)c1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H32ClFN4O/c27-21-2-1-16(8-22(21)28)13-32-4-3-20-23(14-32)30-15-31-25(20)29-12-24(33)26-9-17-5-18(10-26)7-19(6-17)11-26/h1-2,8,15,17-19,24,33H,3-7,9-14H2,(H,29,30,31)
InChIKeyMJKXMWLOVYHRIY-UHFFFAOYSA-N
MW471.02 g/mol
LogP4.82
Rot. Bonds6

About 1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol

1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 59160338) has the molecular formula C26H32ClFN4O and a molecular weight of 471.02 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol
PubChem CID59160338
Molecular FormulaC26H32ClFN4O
Molecular Weight471.02 g/mol
Exact Mass470.22
IUPAC Name1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESOC(CNc1ncnc2c1CCN(Cc1ccc(Cl)c(F)c1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H32ClFN4O/c27-21-2-1-16(8-22(21)28)13-32-4-3-20-23(14-32)30-15-31-25(20)29-12-24(33)26-9-17-5-18(10-26)7-19(6-17)11-26/h1-2,8,15,17-19,24,33H,3-7,9-14H2,(H,29,30,31)
InChIKeyMJKXMWLOVYHRIY-UHFFFAOYSA-N
XLogP4.82
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.02
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol (CID 59160338) is 1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol is OC(CNc1ncnc2c1CCN(Cc1ccc(Cl)c(F)c1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is MJKXMWLOVYHRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN4O/c27-21-2-1-16(8-22(21)28)13-32-4-3-20-23(14-32)30-15-31-25(20)29-12-24(33)26-9-17-5-18(10-26)7-19(6-17)11-26/h1-2,8,15,17-19,24,33H,3-7,9-14H2,(H,29,30,31).
What are the key properties of 1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol?
1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 471.02 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[[7-[(4-chloro-3-fluorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 59160338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).