1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea

C32H40N10O3 — CID 163215596

IUPAC1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1cnc(NC2CCOCC2)nc1Oc1ccc(NC(=O)NC2CCN(c3nnc(-c4ccnn4C)c(C)c3C)CC2)cc1
InChIInChI=1S/C32H40N10O3/c1-20-19-33-31(35-25-12-17-44-18-13-25)38-30(20)45-26-7-5-23(6-8-26)36-32(43)37-24-10-15-42(16-11-24)29-22(3)21(2)28(39-40-29)27-9-14-34-41(27)4/h5-9,14,19,24-25H,10-13,15-18H2,1-4H3,(H,33,35,38)(H2,36,37,43)
InChIKeyQKIRTBZHSZSQET-UHFFFAOYSA-N
MW612.74 g/mol
LogP4.77
Rot. Bonds8

About 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea

1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 163215596) has the molecular formula C32H40N10O3 and a molecular weight of 612.74 g/mol. Its IUPAC name is 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID163215596
Molecular FormulaC32H40N10O3
Molecular Weight612.74 g/mol
Exact Mass612.33
IUPAC Name1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1cnc(NC2CCOCC2)nc1Oc1ccc(NC(=O)NC2CCN(c3nnc(-c4ccnn4C)c(C)c3C)CC2)cc1
InChIInChI=1S/C32H40N10O3/c1-20-19-33-31(35-25-12-17-44-18-13-25)38-30(20)45-26-7-5-23(6-8-26)36-32(43)37-24-10-15-42(16-11-24)29-22(3)21(2)28(39-40-29)27-9-14-34-41(27)4/h5-9,14,19,24-25H,10-13,15-18H2,1-4H3,(H,33,35,38)(H2,36,37,43)
InChIKeyQKIRTBZHSZSQET-UHFFFAOYSA-N
XLogP4.77
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 163215596) is 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea is Cc1cnc(NC2CCOCC2)nc1Oc1ccc(NC(=O)NC2CCN(c3nnc(-c4ccnn4C)c(C)c3C)CC2)cc1.
What is the InChIKey of 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is QKIRTBZHSZSQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N10O3/c1-20-19-33-31(35-25-12-17-44-18-13-25)38-30(20)45-26-7-5-23(6-8-26)36-32(43)37-24-10-15-42(16-11-24)29-22(3)21(2)28(39-40-29)27-9-14-34-41(27)4/h5-9,14,19,24-25H,10-13,15-18H2,1-4H3,(H,33,35,38)(H2,36,37,43).
What are the key properties of 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea?
1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 612.74 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 163215596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).