3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide

C16H23N7O3 — CID 122327953

IUPAC3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NCCNc1cc(N2CCOCC2)ncn1
InChIInChI=1S/C16H23N7O3/c1-22-10-12(16(21-22)25-2)15(24)18-4-3-17-13-9-14(20-11-19-13)23-5-7-26-8-6-23/h9-11H,3-8H2,1-2H3,(H,18,24)(H,17,19,20)
InChIKeyUMFWYWQNCYGYIF-UHFFFAOYSA-N
MW361.41 g/mol
LogP-0.10
Rot. Bonds7

About 3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide

3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide (PubChem CID 122327953) has the molecular formula C16H23N7O3 and a molecular weight of 361.41 g/mol. Its IUPAC name is 3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide
PubChem CID122327953
Molecular FormulaC16H23N7O3
Molecular Weight361.41 g/mol
Exact Mass361.19
IUPAC Name3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NCCNc1cc(N2CCOCC2)ncn1
InChIInChI=1S/C16H23N7O3/c1-22-10-12(16(21-22)25-2)15(24)18-4-3-17-13-9-14(20-11-19-13)23-5-7-26-8-6-23/h9-11H,3-8H2,1-2H3,(H,18,24)(H,17,19,20)
InChIKeyUMFWYWQNCYGYIF-UHFFFAOYSA-N
XLogP-0.10
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide (CID 122327953) is 3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NCCNc1cc(N2CCOCC2)ncn1.
What is the InChIKey of 3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide?
The InChIKey is UMFWYWQNCYGYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O3/c1-22-10-12(16(21-22)25-2)15(24)18-4-3-17-13-9-14(20-11-19-13)23-5-7-26-8-6-23/h9-11H,3-8H2,1-2H3,(H,18,24)(H,17,19,20).
What are the key properties of 3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide?
3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide has a molecular weight of 361.41 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 122327953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).