[3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide

C18H20N8O — CID 155538704

IUPAC[3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide
SMILESCOCCn1cc(Nc2cc(NCc3cccc(NC#N)c3)ncn2)cn1
InChIInChI=1S/C18H20N8O/c1-27-6-5-26-11-16(10-24-26)25-18-8-17(22-13-23-18)20-9-14-3-2-4-15(7-14)21-12-19/h2-4,7-8,10-11,13,21H,5-6,9H2,1H3,(H2,20,22,23,25)
InChIKeyNQGUIDPFSIJDQX-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.57
Rot. Bonds9

About [3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide

[3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide (PubChem CID 155538704) has the molecular formula C18H20N8O and a molecular weight of 364.41 g/mol. Its IUPAC name is [3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide.

Molecular Properties

Compound Name[3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide
PubChem CID155538704
Molecular FormulaC18H20N8O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC Name[3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide
SMILESCOCCn1cc(Nc2cc(NCc3cccc(NC#N)c3)ncn2)cn1
InChIInChI=1S/C18H20N8O/c1-27-6-5-26-11-16(10-24-26)25-18-8-17(22-13-23-18)20-9-14-3-2-4-15(7-14)21-12-19/h2-4,7-8,10-11,13,21H,5-6,9H2,1H3,(H2,20,22,23,25)
InChIKeyNQGUIDPFSIJDQX-UHFFFAOYSA-N
XLogP2.57
TPSA112.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide?
The IUPAC name of [3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide (CID 155538704) is [3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide.
What is the SMILES notation for [3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide?
The canonical SMILES for [3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide is COCCn1cc(Nc2cc(NCc3cccc(NC#N)c3)ncn2)cn1.
What is the InChIKey of [3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide?
The InChIKey is NQGUIDPFSIJDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O/c1-27-6-5-26-11-16(10-24-26)25-18-8-17(22-13-23-18)20-9-14-3-2-4-15(7-14)21-12-19/h2-4,7-8,10-11,13,21H,5-6,9H2,1H3,(H2,20,22,23,25).
What are the key properties of [3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide?
[3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide has a molecular weight of 364.41 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]cyanamide is sourced from PubChem (CID 155538704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).