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

C21H19N9O — CID 121245196

IUPAC5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine
SMILESCc1noc(-c2c(N)ncnc2N[C@@H](C)c2cc3nccn3nc2-c2ccccc2)n1
InChIInChI=1S/C21H19N9O/c1-12(26-20-17(19(22)24-11-25-20)21-27-13(2)29-31-21)15-10-16-23-8-9-30(16)28-18(15)14-6-4-3-5-7-14/h3-12H,1-2H3,(H3,22,24,25,26)/t12-/m0/s1
InChIKeyDTFBHUVVWSKYPV-LBPRGKRZSA-N
MW413.45 g/mol
LogP3.30
Rot. Bonds5

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

5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine (PubChem CID 121245196) has the molecular formula C21H19N9O and a molecular weight of 413.45 g/mol. Its IUPAC name is 5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine
PubChem CID121245196
Molecular FormulaC21H19N9O
Molecular Weight413.45 g/mol
Exact Mass413.17
IUPAC Name5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine
SMILESCc1noc(-c2c(N)ncnc2N[C@@H](C)c2cc3nccn3nc2-c2ccccc2)n1
InChIInChI=1S/C21H19N9O/c1-12(26-20-17(19(22)24-11-25-20)21-27-13(2)29-31-21)15-10-16-23-8-9-30(16)28-18(15)14-6-4-3-5-7-14/h3-12H,1-2H3,(H3,22,24,25,26)/t12-/m0/s1
InChIKeyDTFBHUVVWSKYPV-LBPRGKRZSA-N
XLogP3.30
TPSA132.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine (CID 121245196) is 5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine is Cc1noc(-c2c(N)ncnc2N[C@@H](C)c2cc3nccn3nc2-c2ccccc2)n1.
What is the InChIKey of 5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is DTFBHUVVWSKYPV-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19N9O/c1-12(26-20-17(19(22)24-11-25-20)21-27-13(2)29-31-21)15-10-16-23-8-9-30(16)28-18(15)14-6-4-3-5-7-14/h3-12H,1-2H3,(H3,22,24,25,26)/t12-/m0/s1.
What are the key properties of 5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine?
5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 413.45 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 121245196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).