2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide

C52H61ClN8O5 — CID 87785893

IUPAC2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESCc1cc(C(=O)N2CCc3c(ncnc3NC(=O)CC34CC5CC(CC(C5)C3)C4)C2)c(C)o1.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(C(=O)c1ccccc1Cl)C2
InChIInChI=1S/C26H29ClN4O2.C26H32N4O3/c27-21-4-2-1-3-19(21)25(33)31-6-5-20-22(14-31)28-15-29-24(20)30-23(32)13-26-10-16-7-17(11-26)9-18(8-16)12-26;1-15-5-21(16(2)33-15)25(32)30-4-3-20-22(13-30)27-14-28-24(20)29-23(31)12-26-9-17-6-18(10-26)8-19(7-17)11-26/h1-4,15-18H,5-14H2,(H,28,29,30,32);5,14,17-19H,3-4,6-13H2,1-2H3,(H,27,28,29,31)
InChIKeyICGAUYCBOVJIIG-UHFFFAOYSA-N
MW913.56 g/mol
LogP9.30
Rot. Bonds8

About 2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide

2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 87785893) has the molecular formula C52H61ClN8O5 and a molecular weight of 913.56 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID87785893
Molecular FormulaC52H61ClN8O5
Molecular Weight913.56 g/mol
Exact Mass912.45
IUPAC Name2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESCc1cc(C(=O)N2CCc3c(ncnc3NC(=O)CC34CC5CC(CC(C5)C3)C4)C2)c(C)o1.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(C(=O)c1ccccc1Cl)C2
InChIInChI=1S/C26H29ClN4O2.C26H32N4O3/c27-21-4-2-1-3-19(21)25(33)31-6-5-20-22(14-31)28-15-29-24(20)30-23(32)13-26-10-16-7-17(11-26)9-18(8-16)12-26;1-15-5-21(16(2)33-15)25(32)30-4-3-20-22(13-30)27-14-28-24(20)29-23(31)12-26-9-17-6-18(10-26)8-19(7-17)11-26/h1-4,15-18H,5-14H2,(H,28,29,30,32);5,14,17-19H,3-4,6-13H2,1-2H3,(H,27,28,29,31)
InChIKeyICGAUYCBOVJIIG-UHFFFAOYSA-N
XLogP9.30
TPSA163.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.56
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 87785893) is 2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is Cc1cc(C(=O)N2CCc3c(ncnc3NC(=O)CC34CC5CC(CC(C5)C3)C4)C2)c(C)o1.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(C(=O)c1ccccc1Cl)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is ICGAUYCBOVJIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2.C26H32N4O3/c27-21-4-2-1-3-19(21)25(33)31-6-5-20-22(14-31)28-15-29-24(20)30-23(32)13-26-10-16-7-17(11-26)9-18(8-16)12-26;1-15-5-21(16(2)33-15)25(32)30-4-3-20-22(13-30)27-14-28-24(20)29-23(31)12-26-9-17-6-18(10-26)8-19(7-17)11-26/h1-4,15-18H,5-14H2,(H,28,29,30,32);5,14,17-19H,3-4,6-13H2,1-2H3,(H,27,28,29,31).
What are the key properties of 2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 913.56 g/mol, XLogP of 9.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[7-(2-chlorobenzoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide;2-(1-adamantyl)-N-[7-(2,5-dimethylfuran-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 87785893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).