6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H22F3N7O2 — CID 57495352

IUPAC6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(c5ncccn5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3N7O2/c1-33-20-17(22(23,24)25)9-14(10-28-20)31-8-4-18-16(12-31)19(30-13-29-18)34-15-3-7-32(11-15)21-26-5-2-6-27-21/h2,5-6,9-10,13,15H,3-4,7-8,11-12H2,1H3/t15-/m0/s1
InChIKeyTWSKAYRCJDDINS-HNNXBMFYSA-N
MW473.46 g/mol
LogP2.91
Rot. Bonds5

About 6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 57495352) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID57495352
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(c5ncccn5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3N7O2/c1-33-20-17(22(23,24)25)9-14(10-28-20)31-8-4-18-16(12-31)19(30-13-29-18)34-15-3-7-32(11-15)21-26-5-2-6-27-21/h2,5-6,9-10,13,15H,3-4,7-8,11-12H2,1H3/t15-/m0/s1
InChIKeyTWSKAYRCJDDINS-HNNXBMFYSA-N
XLogP2.91
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 57495352) is 6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(c5ncccn5)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of 6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is TWSKAYRCJDDINS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-33-20-17(22(23,24)25)9-14(10-28-20)31-8-4-18-16(12-31)19(30-13-29-18)34-15-3-7-32(11-15)21-26-5-2-6-27-21/h2,5-6,9-10,13,15H,3-4,7-8,11-12H2,1H3/t15-/m0/s1.
What are the key properties of 6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 473.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-4-[(3S)-1-pyrimidin-2-ylpyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 57495352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).