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

C26H32F3N5O3 — CID 59663605

IUPAC2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(C(=O)C1CCCN1C(=O)C(F)(F)F)C2
InChIInChI=1S/C26H32F3N5O3/c27-26(28,29)24(37)34-4-1-2-20(34)23(36)33-5-3-18-19(13-33)30-14-31-22(18)32-21(35)12-25-9-15-6-16(10-25)8-17(7-15)11-25/h14-17,20H,1-13H2,(H,30,31,32,35)
InChIKeyVFNDKMYCHYRYEK-UHFFFAOYSA-N
MW519.57 g/mol
LogP3.46
Rot. Bonds4

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

2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 59663605) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
PubChem CID59663605
Molecular FormulaC26H32F3N5O3
Molecular Weight519.57 g/mol
Exact Mass519.25
IUPAC Name2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(C(=O)C1CCCN1C(=O)C(F)(F)F)C2
InChIInChI=1S/C26H32F3N5O3/c27-26(28,29)24(37)34-4-1-2-20(34)23(36)33-5-3-18-19(13-33)30-14-31-22(18)32-21(35)12-25-9-15-6-16(10-25)8-17(7-15)11-25/h14-17,20H,1-13H2,(H,30,31,32,35)
InChIKeyVFNDKMYCHYRYEK-UHFFFAOYSA-N
XLogP3.46
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide (CID 59663605) is 2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(C(=O)C1CCCN1C(=O)C(F)(F)F)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
The InChIKey is VFNDKMYCHYRYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c27-26(28,29)24(37)34-4-1-2-20(34)23(36)33-5-3-18-19(13-33)30-14-31-22(18)32-21(35)12-25-9-15-6-16(10-25)8-17(7-15)11-25/h14-17,20H,1-13H2,(H,30,31,32,35).
What are the key properties of 2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide?
2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 519.57 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[7-[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 59663605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).