4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine

C24H19ClFN7 — CID 118981822

IUPAC4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine
SMILESC[C@H](Nc1ncnc(N)c1-c1cccc(F)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1
InChIInChI=1S/C24H19ClFN7/c1-14(31-24-21(23(27)29-13-30-24)16-8-5-9-17(26)10-16)18-11-20-28-12-19(25)33(20)32-22(18)15-6-3-2-4-7-15/h2-14H,1H3,(H3,27,29,30,31)/t14-/m0/s1
InChIKeyNBLKFVZODAKWAO-AWEZNQCLSA-N
MW459.92 g/mol
LogP5.40
Rot. Bonds5

About 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine

4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine (PubChem CID 118981822) has the molecular formula C24H19ClFN7 and a molecular weight of 459.92 g/mol. Its IUPAC name is 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine
PubChem CID118981822
Molecular FormulaC24H19ClFN7
Molecular Weight459.92 g/mol
Exact Mass459.14
IUPAC Name4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine
SMILESC[C@H](Nc1ncnc(N)c1-c1cccc(F)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1
InChIInChI=1S/C24H19ClFN7/c1-14(31-24-21(23(27)29-13-30-24)16-8-5-9-17(26)10-16)18-11-20-28-12-19(25)33(20)32-22(18)15-6-3-2-4-7-15/h2-14H,1H3,(H3,27,29,30,31)/t14-/m0/s1
InChIKeyNBLKFVZODAKWAO-AWEZNQCLSA-N
XLogP5.40
TPSA94.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.92
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine (CID 118981822) is 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine is C[C@H](Nc1ncnc(N)c1-c1cccc(F)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1.
What is the InChIKey of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine?
The InChIKey is NBLKFVZODAKWAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H19ClFN7/c1-14(31-24-21(23(27)29-13-30-24)16-8-5-9-17(26)10-16)18-11-20-28-12-19(25)33(20)32-22(18)15-6-3-2-4-7-15/h2-14H,1H3,(H3,27,29,30,31)/t14-/m0/s1.
What are the key properties of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine?
4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine has a molecular weight of 459.92 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(3-fluorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 118981822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).