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

C24H21ClN8O — CID 121245107

IUPAC4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2c(N)ncnc2N[C@@H](C)c2cc3ncc(Cl)n3nc2-c2ccccc2)cn1
InChIInChI=1S/C24H21ClN8O/c1-14(31-24-21(23(26)29-13-30-24)16-8-9-20(34-2)28-11-16)17-10-19-27-12-18(25)33(19)32-22(17)15-6-4-3-5-7-15/h3-14H,1-2H3,(H3,26,29,30,31)/t14-/m0/s1
InChIKeyUJLSUKFDHOLNKW-AWEZNQCLSA-N
MW472.94 g/mol
LogP4.67
Rot. Bonds6

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

4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine (PubChem CID 121245107) has the molecular formula C24H21ClN8O and a molecular weight of 472.94 g/mol. Its IUPAC name is 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine
PubChem CID121245107
Molecular FormulaC24H21ClN8O
Molecular Weight472.94 g/mol
Exact Mass472.15
IUPAC Name4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(-c2c(N)ncnc2N[C@@H](C)c2cc3ncc(Cl)n3nc2-c2ccccc2)cn1
InChIInChI=1S/C24H21ClN8O/c1-14(31-24-21(23(26)29-13-30-24)16-8-9-20(34-2)28-11-16)17-10-19-27-12-18(25)33(19)32-22(17)15-6-4-3-5-7-15/h3-14H,1-2H3,(H3,26,29,30,31)/t14-/m0/s1
InChIKeyUJLSUKFDHOLNKW-AWEZNQCLSA-N
XLogP4.67
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine (CID 121245107) is 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine is COc1ccc(-c2c(N)ncnc2N[C@@H](C)c2cc3ncc(Cl)n3nc2-c2ccccc2)cn1.
What is the InChIKey of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine?
The InChIKey is UJLSUKFDHOLNKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21ClN8O/c1-14(31-24-21(23(26)29-13-30-24)16-8-9-20(34-2)28-11-16)17-10-19-27-12-18(25)33(19)32-22(17)15-6-4-3-5-7-15/h3-14H,1-2H3,(H3,26,29,30,31)/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-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine?
4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine has a molecular weight of 472.94 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(6-methoxy-3-pyridinyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 121245107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).