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

C16H23N7O2 — CID 122327582

IUPAC3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NCCNc1cc(N2CCCC2)ncn1
InChIInChI=1S/C16H23N7O2/c1-22-10-12(16(21-22)25-2)15(24)18-6-5-17-13-9-14(20-11-19-13)23-7-3-4-8-23/h9-11H,3-8H2,1-2H3,(H,18,24)(H,17,19,20)
InChIKeyRZMWSNSNZVYVGK-UHFFFAOYSA-N
MW345.41 g/mol
LogP0.66
Rot. Bonds7

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

3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide (PubChem CID 122327582) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide
PubChem CID122327582
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NCCNc1cc(N2CCCC2)ncn1
InChIInChI=1S/C16H23N7O2/c1-22-10-12(16(21-22)25-2)15(24)18-6-5-17-13-9-14(20-11-19-13)23-7-3-4-8-23/h9-11H,3-8H2,1-2H3,(H,18,24)(H,17,19,20)
InChIKeyRZMWSNSNZVYVGK-UHFFFAOYSA-N
XLogP0.66
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 122328709
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 122327457
4-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 122327670
6-ethoxy-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyridine-3-carboxamide
CID 122327671
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122327533
1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122327656
3,3,3-trifluoro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122327666
5-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122327578
2-ethoxy-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]naphthalene-1-carboxamide
CID 122327552
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]quinoxaline-2-carboxamide
CID 122327585
2-methyl-N-[3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]propyl]propanamide
CID 100650371
3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide
CID 122255083

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide (CID 122327582) is 3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NCCNc1cc(N2CCCC2)ncn1.
What is the InChIKey of 3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide?
The InChIKey is RZMWSNSNZVYVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-22-10-12(16(21-22)25-2)15(24)18-6-5-17-13-9-14(20-11-19-13)23-7-3-4-8-23/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-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide?
3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide has a molecular weight of 345.41 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 122327582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).