3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

C36H36N10O2 — CID 166857158

IUPAC3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)c3ccc(Nc4ncc(C#N)c(N5CCCC6(CCCO6)C5)n4)cc3)nc2)cn1
InChIInChI=1S/C36H36N10O2/c1-44-24-29(23-41-44)27-9-14-32(38-21-27)46(35(47)40-20-26-7-3-2-4-8-26)31-12-10-30(11-13-31)42-34-39-22-28(19-37)33(43-34)45-17-5-15-36(25-45)16-6-18-48-36/h2-4,7-14,21-24H,5-6,15-18,20,25H2,1H3,(H,40,47)(H,39,42,43)
InChIKeyBEWFJXSHRMXPHK-UHFFFAOYSA-N
MW640.75 g/mol
LogP6.08
Rot. Bonds8

About 3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea

3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (PubChem CID 166857158) has the molecular formula C36H36N10O2 and a molecular weight of 640.75 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
PubChem CID166857158
Molecular FormulaC36H36N10O2
Molecular Weight640.75 g/mol
Exact Mass640.30
IUPAC Name3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)c3ccc(Nc4ncc(C#N)c(N5CCCC6(CCCO6)C5)n4)cc3)nc2)cn1
InChIInChI=1S/C36H36N10O2/c1-44-24-29(23-41-44)27-9-14-32(38-21-27)46(35(47)40-20-26-7-3-2-4-8-26)31-12-10-30(11-13-31)42-34-39-22-28(19-37)33(43-34)45-17-5-15-36(25-45)16-6-18-48-36/h2-4,7-14,21-24H,5-6,15-18,20,25H2,1H3,(H,40,47)(H,39,42,43)
InChIKeyBEWFJXSHRMXPHK-UHFFFAOYSA-N
XLogP6.08
TPSA137.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea (CID 166857158) is 3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea.
What is the SMILES notation for 3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The canonical SMILES for 3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)c3ccc(Nc4ncc(C#N)c(N5CCCC6(CCCO6)C5)n4)cc3)nc2)cn1.
What is the InChIKey of 3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
The InChIKey is BEWFJXSHRMXPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N10O2/c1-44-24-29(23-41-44)27-9-14-32(38-21-27)46(35(47)40-20-26-7-3-2-4-8-26)31-12-10-30(11-13-31)42-34-39-22-28(19-37)33(43-34)45-17-5-15-36(25-45)16-6-18-48-36/h2-4,7-14,21-24H,5-6,15-18,20,25H2,1H3,(H,40,47)(H,39,42,43).
What are the key properties of 3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea?
3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea has a molecular weight of 640.75 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[4-[[5-cyano-4-(1-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-2-yl]amino]phenyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea is sourced from PubChem (CID 166857158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).