4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

C22H22ClFN8 — CID 53357316

IUPAC4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc3ncc(-c4cnc(Nc5ccc(F)c(Cl)c5)nc4)n3n2)CC1
InChIInChI=1S/C22H22ClFN8/c23-17-9-16(5-6-18(17)24)30-22-27-10-13(11-28-22)19-12-26-21-8-7-20(31-32(19)21)29-15-3-1-14(25)2-4-15/h5-12,14-15H,1-4,25H2,(H,29,31)(H,27,28,30)
InChIKeyLENMQPNVDWVDAH-UHFFFAOYSA-N
MW452.93 g/mol
LogP4.40
Rot. Bonds5

About 4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (PubChem CID 53357316) has the molecular formula C22H22ClFN8 and a molecular weight of 452.93 g/mol. Its IUPAC name is 4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
PubChem CID53357316
Molecular FormulaC22H22ClFN8
Molecular Weight452.93 g/mol
Exact Mass452.16
IUPAC Name4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc3ncc(-c4cnc(Nc5ccc(F)c(Cl)c5)nc4)n3n2)CC1
InChIInChI=1S/C22H22ClFN8/c23-17-9-16(5-6-18(17)24)30-22-27-10-13(11-28-22)19-12-26-21-8-7-20(31-32(19)21)29-15-3-1-14(25)2-4-15/h5-12,14-15H,1-4,25H2,(H,29,31)(H,27,28,30)
InChIKeyLENMQPNVDWVDAH-UHFFFAOYSA-N
XLogP4.40
TPSA106.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (CID 53357316) is 4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2ccc3ncc(-c4cnc(Nc5ccc(F)c(Cl)c5)nc4)n3n2)CC1.
What is the InChIKey of 4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The InChIKey is LENMQPNVDWVDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN8/c23-17-9-16(5-6-18(17)24)30-22-27-10-13(11-28-22)19-12-26-21-8-7-20(31-32(19)21)29-15-3-1-14(25)2-4-15/h5-12,14-15H,1-4,25H2,(H,29,31)(H,27,28,30).
What are the key properties of 4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine has a molecular weight of 452.93 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 53357316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).