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

C23H29ClF3N7 — CID 176726180

IUPACN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine
SMILESCCN1CCC(N2C=c3c(NC(C)c4cc(N)cc(C(F)(F)F)c4)nc(Cl)nc3=CN2C)CC1
InChIInChI=1S/C23H29ClF3N7/c1-4-33-7-5-18(6-8-33)34-12-19-20(13-32(34)3)30-22(24)31-21(19)29-14(2)15-9-16(23(25,26)27)11-17(28)10-15/h9-14,18H,4-8,28H2,1-3H3,(H,29,30,31)
InChIKeyBUTPQUACPNCPTP-UHFFFAOYSA-N
MW495.98 g/mol
LogP3.03
Rot. Bonds5

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

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine (PubChem CID 176726180) has the molecular formula C23H29ClF3N7 and a molecular weight of 495.98 g/mol. Its IUPAC name is N-[1-[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-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine
PubChem CID176726180
Molecular FormulaC23H29ClF3N7
Molecular Weight495.98 g/mol
Exact Mass495.21
IUPAC NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine
SMILESCCN1CCC(N2C=c3c(NC(C)c4cc(N)cc(C(F)(F)F)c4)nc(Cl)nc3=CN2C)CC1
InChIInChI=1S/C23H29ClF3N7/c1-4-33-7-5-18(6-8-33)34-12-19-20(13-32(34)3)30-22(24)31-21(19)29-14(2)15-9-16(23(25,26)27)11-17(28)10-15/h9-14,18H,4-8,28H2,1-3H3,(H,29,30,31)
InChIKeyBUTPQUACPNCPTP-UHFFFAOYSA-N
XLogP3.03
TPSA73.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[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-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine (CID 176726180) is N-[1-[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-[1-[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-[1-[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(NC(C)c4cc(N)cc(C(F)(F)F)c4)nc(Cl)nc3=CN2C)CC1.
What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine?
The InChIKey is BUTPQUACPNCPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF3N7/c1-4-33-7-5-18(6-8-33)34-12-19-20(13-32(34)3)30-22(24)31-21(19)29-14(2)15-9-16(23(25,26)27)11-17(28)10-15/h9-14,18H,4-8,28H2,1-3H3,(H,29,30,31).
What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine?
N-[1-[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 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[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 176726180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).