N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine

C23H29ClF3N7 — CID 170156145

IUPACN-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine
SMILESCCN1CCC(N2C=c3c(NCCc4cc(N)cc(C(F)(F)F)c4)nc(Cl)nc3=CN2C)CC1
InChIInChI=1S/C23H29ClF3N7/c1-3-33-8-5-18(6-9-33)34-13-19-20(14-32(34)2)30-22(24)31-21(19)29-7-4-15-10-16(23(25,26)27)12-17(28)11-15/h10-14,18H,3-9,28H2,1-2H3,(H,29,30,31)
InChIKeyFCRYDCNGSNCCNA-UHFFFAOYSA-N
MW495.98 g/mol
LogP2.51
Rot. Bonds6

About N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine

N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine (PubChem CID 170156145) has the molecular formula C23H29ClF3N7 and a molecular weight of 495.98 g/mol. Its IUPAC name is N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine.

Molecular Properties

Compound NameN-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine
PubChem CID170156145
Molecular FormulaC23H29ClF3N7
Molecular Weight495.98 g/mol
Exact Mass495.21
IUPAC NameN-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine
SMILESCCN1CCC(N2C=c3c(NCCc4cc(N)cc(C(F)(F)F)c4)nc(Cl)nc3=CN2C)CC1
InChIInChI=1S/C23H29ClF3N7/c1-3-33-8-5-18(6-9-33)34-13-19-20(14-32(34)2)30-22(24)31-21(19)29-7-4-15-10-16(23(25,26)27)12-17(28)11-15/h10-14,18H,3-9,28H2,1-2H3,(H,29,30,31)
InChIKeyFCRYDCNGSNCCNA-UHFFFAOYSA-N
XLogP2.51
TPSA73.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US11168102, Example 8.
CID 162680082
6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one
CID 163257662
5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-cyclopentyl-7-methylpyrimido[4,5-d]pyrimidin-2-one
CID 163365585
3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline
CID 167137452
2-amino-N-(1-chloropiperidin-4-yl)-N'-methyl-5-(2,2,2-trifluoroethyl)benzenecarboximidamide
CID 169894601
N-[1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]-2-methyl-6-(1-methylcyclopropyl)-7H-pyrido[4,3-d]pyrimidin-4-amine
CID 169939972
3-amino-2-[N-(methylaminomethyl)-C-piperidin-1-ylcarbonimidoyl]-N-methylidene-N'-[3-(trifluoromethyl)phenyl]prop-2-enimidamide
CID 173933146
(3Z,9E)-7-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,6,8,14-tetrazatricyclo[12.2.2.04,9]octadeca-3,5,7,9-tetraen-5-amine
CID 174040920
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine
CID 175865709
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine
CID 176726180
(1Z,3E)-5,5,5-trifluoro-4-[[2-(piperidin-1-ylmethyl)-4-[4-(trifluoromethyl)phenyl]imino-4a,5-dihydro-1H-pyrido[3,2-d]pyrimidin-7-yl]methyl]penta-1,3-dien-1-amine
CID 142268759
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide
CID 155686677

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine?
The IUPAC name of N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine (CID 170156145) is N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine.
What is the SMILES notation for N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine?
The canonical SMILES for N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine is CCN1CCC(N2C=c3c(NCCc4cc(N)cc(C(F)(F)F)c4)nc(Cl)nc3=CN2C)CC1.
What is the InChIKey of N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine?
The InChIKey is FCRYDCNGSNCCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF3N7/c1-3-33-8-5-18(6-9-33)34-13-19-20(14-32(34)2)30-22(24)31-21(19)29-7-4-15-10-16(23(25,26)27)12-17(28)11-15/h10-14,18H,3-9,28H2,1-2H3,(H,29,30,31).
What are the key properties of N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine?
N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine has a molecular weight of 495.98 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine is sourced from PubChem (CID 170156145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).