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

C31H37ClN10O3 — CID 163215597

IUPAC1-[4-[5-chloro-2-(oxan-4-ylamino)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(NC5CCOCC5)ncc4Cl)cc3)CC2)c1C
InChIInChI=1S/C31H37ClN10O3/c1-19-20(2)28(40-39-27(19)26-8-13-34-41(26)3)42-14-9-22(10-15-42)37-31(43)36-21-4-6-24(7-5-21)45-29-25(32)18-33-30(38-29)35-23-11-16-44-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,33,35,38)(H2,36,37,43)
InChIKeyAQJVHXJALKHCII-UHFFFAOYSA-N
MW633.16 g/mol
LogP5.11
Rot. Bonds8

About 1-[4-[5-chloro-2-(oxan-4-ylamino)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-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea (PubChem CID 163215597) has the molecular formula C31H37ClN10O3 and a molecular weight of 633.16 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-(oxan-4-ylamino)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-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea
PubChem CID163215597
Molecular FormulaC31H37ClN10O3
Molecular Weight633.16 g/mol
Exact Mass632.27
IUPAC Name1-[4-[5-chloro-2-(oxan-4-ylamino)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(NC5CCOCC5)ncc4Cl)cc3)CC2)c1C
InChIInChI=1S/C31H37ClN10O3/c1-19-20(2)28(40-39-27(19)26-8-13-34-41(26)3)42-14-9-22(10-15-42)37-31(43)36-21-4-6-24(7-5-21)45-29-25(32)18-33-30(38-29)35-23-11-16-44-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,33,35,38)(H2,36,37,43)
InChIKeyAQJVHXJALKHCII-UHFFFAOYSA-N
XLogP5.11
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.16
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[5-chloro-2-(oxan-4-ylamino)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-(oxan-4-ylamino)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-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea (CID 163215597) is 1-[4-[5-chloro-2-(oxan-4-ylamino)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-(oxan-4-ylamino)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-(oxan-4-ylamino)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(NC5CCOCC5)ncc4Cl)cc3)CC2)c1C.
What is the InChIKey of 1-[4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]-3-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]urea?
The InChIKey is AQJVHXJALKHCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN10O3/c1-19-20(2)28(40-39-27(19)26-8-13-34-41(26)3)42-14-9-22(10-15-42)37-31(43)36-21-4-6-24(7-5-21)45-29-25(32)18-33-30(38-29)35-23-11-16-44-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,33,35,38)(H2,36,37,43).
What are the key properties of 1-[4-[5-chloro-2-(oxan-4-ylamino)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-(oxan-4-ylamino)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 633.16 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-2-(oxan-4-ylamino)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 163215597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).