3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine

C30H29N9O2 — CID 66790885

IUPAC3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3c(Nc4ccn[nH]4)nc4cccnn34)nc(C)n2)cc1
InChIInChI=1S/C30H29N9O2/c1-20-33-25(29-30(35-26-14-16-31-37-26)36-27-5-4-15-32-39(27)29)17-28(34-20)38(18-21-6-10-23(40-2)11-7-21)19-22-8-12-24(41-3)13-9-22/h4-17H,18-19H2,1-3H3,(H2,31,35,37)
InChIKeyVIRMCAKSKQDUAR-UHFFFAOYSA-N
MW547.62 g/mol
LogP5.19
Rot. Bonds10

About 3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine

3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine (PubChem CID 66790885) has the molecular formula C30H29N9O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine.

Molecular Properties

Compound Name3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine
PubChem CID66790885
Molecular FormulaC30H29N9O2
Molecular Weight547.62 g/mol
Exact Mass547.24
IUPAC Name3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3c(Nc4ccn[nH]4)nc4cccnn34)nc(C)n2)cc1
InChIInChI=1S/C30H29N9O2/c1-20-33-25(29-30(35-26-14-16-31-37-26)36-27-5-4-15-32-39(27)29)17-28(34-20)38(18-21-6-10-23(40-2)11-7-21)19-22-8-12-24(41-3)13-9-22/h4-17H,18-19H2,1-3H3,(H2,31,35,37)
InChIKeyVIRMCAKSKQDUAR-UHFFFAOYSA-N
XLogP5.19
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine?
The IUPAC name of 3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine (CID 66790885) is 3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine.
What is the SMILES notation for 3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine?
The canonical SMILES for 3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3c(Nc4ccn[nH]4)nc4cccnn34)nc(C)n2)cc1.
What is the InChIKey of 3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine?
The InChIKey is VIRMCAKSKQDUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O2/c1-20-33-25(29-30(35-26-14-16-31-37-26)36-27-5-4-15-32-39(27)29)17-28(34-20)38(18-21-6-10-23(40-2)11-7-21)19-22-8-12-24(41-3)13-9-22/h4-17H,18-19H2,1-3H3,(H2,31,35,37).
What are the key properties of 3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine?
3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine has a molecular weight of 547.62 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-N-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-2-amine is sourced from PubChem (CID 66790885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).