1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol

C19H17ClF3N5O2 — CID 141298844

IUPAC1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol
SMILESOC1CCN(c2nc(Nc3ccc(Cl)c(OC(F)(F)F)c3)c3cnccc3n2)CC1
InChIInChI=1S/C19H17ClF3N5O2/c20-14-2-1-11(9-16(14)30-19(21,22)23)25-17-13-10-24-6-3-15(13)26-18(27-17)28-7-4-12(29)5-8-28/h1-3,6,9-10,12,29H,4-5,7-8H2,(H,25,26,27)
InChIKeyXRAJNXWJOWLIKD-UHFFFAOYSA-N
MW439.83 g/mol
LogP4.28
Rot. Bonds4

About 1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol

1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 141298844) has the molecular formula C19H17ClF3N5O2 and a molecular weight of 439.83 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol
PubChem CID141298844
Molecular FormulaC19H17ClF3N5O2
Molecular Weight439.83 g/mol
Exact Mass439.10
IUPAC Name1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol
SMILESOC1CCN(c2nc(Nc3ccc(Cl)c(OC(F)(F)F)c3)c3cnccc3n2)CC1
InChIInChI=1S/C19H17ClF3N5O2/c20-14-2-1-11(9-16(14)30-19(21,22)23)25-17-13-10-24-6-3-15(13)26-18(27-17)28-7-4-12(29)5-8-28/h1-3,6,9-10,12,29H,4-5,7-8H2,(H,25,26,27)
InChIKeyXRAJNXWJOWLIKD-UHFFFAOYSA-N
XLogP4.28
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol with MolForge

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Related Compounds

[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10152238
4-(2-Chloro-5-methoxyanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10177828
4-(3-Chloro-4-(2-pyridylmethoxy)anilino)-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 10288761
2-Chloro-4-fluoro-5-(7-(2-methoxyethoxy)quinazolin-4-ylamino)phenol
CID 21260277
[3-Chloro-4-(pyridin-2-ylmethoxy)-phenyl]-[5-(tetrahydro-pyran-4-yloxy)-quinazolin-4-yl]-amine
CID 44403429
[3-Chloro-4-(pyridin-2-ylmethoxy)-phenyl]-(5-methoxy-quinazolin-4-yl)-amine
CID 44403436
(3R)-3-[[6-(5-chloro-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-(6-methoxy-3-pyridinyl)propan-1-ol
CID 25032347
(S)-2-[6-(5-Chloro-pyridin-2-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-ylamino]-2-(6-methoxy-pyridin-3-yl)-ethanol
CID 25032349
5-chloro-2-[4-[[(1R)-3-hydroxy-1-(6-methoxy-3-pyridinyl)propyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
CID 25063207
US11643396, Example SG2-002
CID 118889628
US11713306, Example 40
CID 146171744
US11713306, Example 8
CID 146171745

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol (CID 141298844) is 1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol is OC1CCN(c2nc(Nc3ccc(Cl)c(OC(F)(F)F)c3)c3cnccc3n2)CC1.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is XRAJNXWJOWLIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O2/c20-14-2-1-11(9-16(14)30-19(21,22)23)25-17-13-10-24-6-3-15(13)26-18(27-17)28-7-4-12(29)5-8-28/h1-3,6,9-10,12,29H,4-5,7-8H2,(H,25,26,27).
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol?
1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 439.83 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethoxy)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 141298844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).