1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C25H32F3N5O2 — CID 59160344

IUPAC1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(C1CCCN1C(=O)C(F)(F)F)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H32F3N5O2/c26-25(27,28)23(35)33-4-1-2-20(33)22(34)32-5-3-18-19(12-32)30-14-31-21(18)29-13-24-9-15-6-16(10-24)8-17(7-15)11-24/h14-17,20H,1-13H2,(H,29,30,31)
InChIKeyJQHRFBMVCUKRFH-UHFFFAOYSA-N
MW491.56 g/mol
LogP3.54
Rot. Bonds4

About 1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 59160344) has the molecular formula C25H32F3N5O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID59160344
Molecular FormulaC25H32F3N5O2
Molecular Weight491.56 g/mol
Exact Mass491.25
IUPAC Name1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(C1CCCN1C(=O)C(F)(F)F)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C25H32F3N5O2/c26-25(27,28)23(35)33-4-1-2-20(33)22(34)32-5-3-18-19(12-32)30-14-31-21(18)29-13-24-9-15-6-16(10-24)8-17(7-15)11-24/h14-17,20H,1-13H2,(H,29,30,31)
InChIKeyJQHRFBMVCUKRFH-UHFFFAOYSA-N
XLogP3.54
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 59160344) is 1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is O=C(C1CCCN1C(=O)C(F)(F)F)N1CCc2c(ncnc2NCC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is JQHRFBMVCUKRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O2/c26-25(27,28)23(35)33-4-1-2-20(33)22(34)32-5-3-18-19(12-32)30-14-31-21(18)29-13-24-9-15-6-16(10-24)8-17(7-15)11-24/h14-17,20H,1-13H2,(H,29,30,31).
What are the key properties of 1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 491.56 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 59160344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).