4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide

C20H18F3N5O3 — CID 24961448

IUPAC4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESNc1nc(OC2CCOC2)c2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)ccc2n1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)10-25-17(29)12-3-1-11(2-4-12)14-5-6-15-16(26-14)18(28-19(24)27-15)31-13-7-8-30-9-13/h1-6,13H,7-10H2,(H,25,29)(H2,24,27,28)
InChIKeyNUBHJZUQCXFPPF-UHFFFAOYSA-N
MW433.39 g/mol
LogP2.73
Rot. Bonds5

About 4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 24961448) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID24961448
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESNc1nc(OC2CCOC2)c2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)ccc2n1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)10-25-17(29)12-3-1-11(2-4-12)14-5-6-15-16(26-14)18(28-19(24)27-15)31-13-7-8-30-9-13/h1-6,13H,7-10H2,(H,25,29)(H2,24,27,28)
InChIKeyNUBHJZUQCXFPPF-UHFFFAOYSA-N
XLogP2.73
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S)-oxolan-3-yl]oxy-6-[4-[1-(2,2,2-trifluoroethylamino)ethenyl]phenyl]-1,5-naphthyridin-2-amine
CID 143706522
2-amino-N-[4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methylpropanamide
CID 66810292
6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-2-amine
CID 24960749
4-[2-amino-4-(oxolan-3-yloxy)quinazolin-6-yl]-N-(1-cyanocyclopropyl)benzamide
CID 68601077
4-cyclohexyloxy-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-amine
CID 24958393
6-chloro-4-(oxan-4-yloxy)pyrido[3,2-d]pyrimidin-2-amine
CID 24958394
4-(oxolan-3-yloxy)quinazolin-2-amine
CID 80876588
N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 71134539
6-[(3R)-oxolan-3-yl]oxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 100731217
4-[2-amino-4-(3-methoxypropylamino)pyrido[3,2-d]pyrimidin-6-yl]-N-cyclopropylbenzamide
CID 66810336
1-amino-N-[4-(2-amino-4-ethoxypyrido[3,2-d]pyrimidin-6-yl)phenyl]cyclopropane-1-carboxamide
CID 24958891
4-(cyclopropylmethoxy)-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-2-amine
CID 59199205

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 24961448) is 4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide is Nc1nc(OC2CCOC2)c2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)ccc2n1.
What is the InChIKey of 4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is NUBHJZUQCXFPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c21-20(22,23)10-25-17(29)12-3-1-11(2-4-12)14-5-6-15-16(26-14)18(28-19(24)27-15)31-13-7-8-30-9-13/h1-6,13H,7-10H2,(H,25,29)(H2,24,27,28).
What are the key properties of 4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 433.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-6-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 24961448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).