1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol

C21H21BrF3N5O3 — CID 150341936

IUPAC1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol
SMILESCOc1ccc(Nc2nc(N3CCC(O)(CO)CC3)nc3c(Br)cncc23)cc1C(F)(F)F
InChIInChI=1S/C21H21BrF3N5O3/c1-33-16-3-2-12(8-14(16)21(23,24)25)27-18-13-9-26-10-15(22)17(13)28-19(29-18)30-6-4-20(32,11-31)5-7-30/h2-3,8-10,31-32H,4-7,11H2,1H3,(H,27,28,29)
InChIKeyGRWWLIQJDHSEFL-UHFFFAOYSA-N
MW528.33 g/mol
LogP3.88
Rot. Bonds5

About 1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol

1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol (PubChem CID 150341936) has the molecular formula C21H21BrF3N5O3 and a molecular weight of 528.33 g/mol. Its IUPAC name is 1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol
PubChem CID150341936
Molecular FormulaC21H21BrF3N5O3
Molecular Weight528.33 g/mol
Exact Mass527.08
IUPAC Name1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol
SMILESCOc1ccc(Nc2nc(N3CCC(O)(CO)CC3)nc3c(Br)cncc23)cc1C(F)(F)F
InChIInChI=1S/C21H21BrF3N5O3/c1-33-16-3-2-12(8-14(16)21(23,24)25)27-18-13-9-26-10-15(22)17(13)28-19(29-18)30-6-4-20(32,11-31)5-7-30/h2-3,8-10,31-32H,4-7,11H2,1H3,(H,27,28,29)
InChIKeyGRWWLIQJDHSEFL-UHFFFAOYSA-N
XLogP3.88
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.33
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-(hydroxymethyl)-1-[4-[4-methoxy-3-(trifluoromethyl)anilino]-2-pyridinyl]piperidin-4-ol
CID 67171308
1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol
CID 141298841
2-(4,4-difluoropiperidin-1-yl)-6,7-dimethoxy-N-phenylquinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 164625166
4-(hydroxymethyl)-1-[4-(3,4,5-trimethoxyanilino)-2-pyridinyl]piperidin-4-ol
CID 67171025
2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22061152
N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide
CID 77014415
N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline
CID 53417290
3-(2,2-dipyridin-3-ylethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 16663116
6,7-dimethoxy-N-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-4-amine;hydrochloride
CID 44523346
methyl (E)-3-[4-[[5-fluoro-2-[4-methoxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
CID 140551192
2-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrazine-2,6-diamine
CID 80840633
4-N-(3-bromo-4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-diamine
CID 103328583

Frequently Asked Questions

What is the IUPAC name of 1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of 1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol (CID 150341936) is 1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for 1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for 1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol is COc1ccc(Nc2nc(N3CCC(O)(CO)CC3)nc3c(Br)cncc23)cc1C(F)(F)F.
What is the InChIKey of 1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol?
The InChIKey is GRWWLIQJDHSEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF3N5O3/c1-33-16-3-2-12(8-14(16)21(23,24)25)27-18-13-9-26-10-15(22)17(13)28-19(29-18)30-6-4-20(32,11-31)5-7-30/h2-3,8-10,31-32H,4-7,11H2,1H3,(H,27,28,29).
What are the key properties of 1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol?
1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol has a molecular weight of 528.33 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-bromo-4-[4-methoxy-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]-4-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 150341936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).