4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde

C20H18F3N5O2 — CID 169243330

IUPAC4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde
SMILESO=Cc1cc(-c2ccc(OC(F)(F)F)cc2)nc2c(NC3CCCNC3)ncnc12
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)30-15-5-3-12(4-6-15)16-8-13(10-29)17-18(28-16)19(26-11-25-17)27-14-2-1-7-24-9-14/h3-6,8,10-11,14,24H,1-2,7,9H2,(H,25,26,27)
InChIKeyITUVTYSUKBQJSB-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.57
Rot. Bonds5

About 4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde

4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde (PubChem CID 169243330) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde.

Molecular Properties

Compound Name4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde
PubChem CID169243330
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde
SMILESO=Cc1cc(-c2ccc(OC(F)(F)F)cc2)nc2c(NC3CCCNC3)ncnc12
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)30-15-5-3-12(4-6-15)16-8-13(10-29)17-18(28-16)19(26-11-25-17)27-14-2-1-7-24-9-14/h3-6,8,10-11,14,24H,1-2,7,9H2,(H,25,26,27)
InChIKeyITUVTYSUKBQJSB-UHFFFAOYSA-N
XLogP3.57
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde?
The IUPAC name of 4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde (CID 169243330) is 4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde.
What is the SMILES notation for 4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde?
The canonical SMILES for 4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde is O=Cc1cc(-c2ccc(OC(F)(F)F)cc2)nc2c(NC3CCCNC3)ncnc12.
What is the InChIKey of 4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde?
The InChIKey is ITUVTYSUKBQJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c21-20(22,23)30-15-5-3-12(4-6-15)16-8-13(10-29)17-18(28-16)19(26-11-25-17)27-14-2-1-7-24-9-14/h3-6,8,10-11,14,24H,1-2,7,9H2,(H,25,26,27).
What are the key properties of 4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde?
4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde has a molecular weight of 417.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-3-ylamino)-6-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-8-carbaldehyde is sourced from PubChem (CID 169243330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).