N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C23H26F4N4O3 — CID 155840771

IUPACN-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESFc1cccc(-c2nc3c(c(NC4CC4)n2)CN(CC2CCOC2)CC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25FN4O.C2HF3O2/c22-16-3-1-2-15(10-16)20-24-19-6-8-26(11-14-7-9-27-13-14)12-18(19)21(25-20)23-17-4-5-17;3-2(4,5)1(6)7/h1-3,10,14,17H,4-9,11-13H2,(H,23,24,25);(H,6,7)
InChIKeyKBSLFLNWUFRYNL-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.88
Rot. Bonds5

About N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155840771) has the molecular formula C23H26F4N4O3 and a molecular weight of 482.48 g/mol. Its IUPAC name is N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155840771
Molecular FormulaC23H26F4N4O3
Molecular Weight482.48 g/mol
Exact Mass482.19
IUPAC NameN-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESFc1cccc(-c2nc3c(c(NC4CC4)n2)CN(CC2CCOC2)CC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25FN4O.C2HF3O2/c22-16-3-1-2-15(10-16)20-24-19-6-8-26(11-14-7-9-27-13-14)12-18(19)21(25-20)23-17-4-5-17;3-2(4,5)1(6)7/h1-3,10,14,17H,4-9,11-13H2,(H,23,24,25);(H,6,7)
InChIKeyKBSLFLNWUFRYNL-UHFFFAOYSA-N
XLogP3.88
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 155840771) is N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is Fc1cccc(-c2nc3c(c(NC4CC4)n2)CN(CC2CCOC2)CC3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KBSLFLNWUFRYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O.C2HF3O2/c22-16-3-1-2-15(10-16)20-24-19-6-8-26(11-14-7-9-27-13-14)12-18(19)21(25-20)23-17-4-5-17;3-2(4,5)1(6)7/h1-3,10,14,17H,4-9,11-13H2,(H,23,24,25);(H,6,7).
What are the key properties of N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 482.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(3-fluorophenyl)-6-(oxolan-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).