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

C30H33ClN12O2 — CID 163215591

IUPAC1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea
SMILESCc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(Nc5cnn(C)c5)ncc4Cl)cc3)CC2)c1C
InChIInChI=1S/C30H33ClN12O2/c1-18-19(2)27(40-39-26(18)25-9-12-33-42(25)4)43-13-10-21(11-14-43)37-30(44)36-20-5-7-23(8-6-20)45-28-24(31)16-32-29(38-28)35-22-15-34-41(3)17-22/h5-9,12,15-17,21H,10-11,13-14H2,1-4H3,(H,32,35,38)(H2,36,37,44)
InChIKeyCAJIMFSJCDQTCK-UHFFFAOYSA-N
MW629.13 g/mol
LogP5.00
Rot. Bonds8

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

1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea (PubChem CID 163215591) has the molecular formula C30H33ClN12O2 and a molecular weight of 629.13 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea
PubChem CID163215591
Molecular FormulaC30H33ClN12O2
Molecular Weight629.13 g/mol
Exact Mass628.25
IUPAC Name1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea
SMILESCc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(Nc5cnn(C)c5)ncc4Cl)cc3)CC2)c1C
InChIInChI=1S/C30H33ClN12O2/c1-18-19(2)27(40-39-26(18)25-9-12-33-42(25)4)43-13-10-21(11-14-43)37-30(44)36-20-5-7-23(8-6-20)45-28-24(31)16-32-29(38-28)35-22-15-34-41(3)17-22/h5-9,12,15-17,21H,10-11,13-14H2,1-4H3,(H,32,35,38)(H2,36,37,44)
InChIKeyCAJIMFSJCDQTCK-UHFFFAOYSA-N
XLogP5.00
TPSA152.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.13
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea?
The IUPAC name of 1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea (CID 163215591) is 1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea is Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)Nc3ccc(Oc4nc(Nc5cnn(C)c5)ncc4Cl)cc3)CC2)c1C.
What is the InChIKey of 1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea?
The InChIKey is CAJIMFSJCDQTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN12O2/c1-18-19(2)27(40-39-26(18)25-9-12-33-42(25)4)43-13-10-21(11-14-43)37-30(44)36-20-5-7-23(8-6-20)45-28-24(31)16-32-29(38-28)35-22-15-34-41(3)17-22/h5-9,12,15-17,21H,10-11,13-14H2,1-4H3,(H,32,35,38)(H2,36,37,44).
What are the key properties of 1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea?
1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea has a molecular weight of 629.13 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea is sourced from PubChem (CID 163215591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).