4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine

C21H20F6N6 — CID 141298833

IUPAC4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCN1CCC(Nc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cnccc3n2)CC1
InChIInChI=1S/C21H20F6N6/c1-33-6-3-14(4-7-33)30-19-31-17-2-5-28-11-16(17)18(32-19)29-15-9-12(20(22,23)24)8-13(10-15)21(25,26)27/h2,5,8-11,14H,3-4,6-7H2,1H3,(H2,29,30,31,32)
InChIKeyZIEICIQIFMIPOS-UHFFFAOYSA-N
MW470.42 g/mol
LogP5.31
Rot. Bonds4

About 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine

4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 141298833) has the molecular formula C21H20F6N6 and a molecular weight of 470.42 g/mol. Its IUPAC name is 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID141298833
Molecular FormulaC21H20F6N6
Molecular Weight470.42 g/mol
Exact Mass470.17
IUPAC Name4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCN1CCC(Nc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cnccc3n2)CC1
InChIInChI=1S/C21H20F6N6/c1-33-6-3-14(4-7-33)30-19-31-17-2-5-28-11-16(17)18(32-19)29-15-9-12(20(22,23)24)8-13(10-15)21(25,26)27/h2,5,8-11,14H,3-4,6-7H2,1H3,(H2,29,30,31,32)
InChIKeyZIEICIQIFMIPOS-UHFFFAOYSA-N
XLogP5.31
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[(3S)-pyrrolidin-3-yl]pyrido[4,3-d]pyrimidine-2,4-diamine
CID 141298881
6-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717481
6-ethoxy-2-N-(1-methylpiperidin-4-yl)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 67016013
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine
CID 91349218
1-[4-[4-chloro-3-(trifluoromethyl)anilino]pyrido[4,3-d]pyrimidin-2-yl]piperidin-4-ol
CID 141298841
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
CID 43714555
2-N-[(1R,2S)-2-aminocyclohexyl]-4-N-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine
CID 141298855
N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
CID 55144195
N-(1-methylpiperidin-4-yl)isoquinolin-5-amine
CID 43681291
4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride
CID 159881008
6-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709314
1-methyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 62975033

Frequently Asked Questions

What is the IUPAC name of 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine (CID 141298833) is 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine is CN1CCC(Nc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cnccc3n2)CC1.
What is the InChIKey of 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is ZIEICIQIFMIPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N6/c1-33-6-3-14(4-7-33)30-19-31-17-2-5-28-11-16(17)18(32-19)29-15-9-12(20(22,23)24)8-13(10-15)21(25,26)27/h2,5,8-11,14H,3-4,6-7H2,1H3,(H2,29,30,31,32).
What are the key properties of 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine?
4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 470.42 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(1-methylpiperidin-4-yl)pyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 141298833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).