3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide

C18H26N8O3 — CID 122255083

IUPAC3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NCc1nc(N2CCCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C18H26N8O3/c1-24-12-13(16(23-24)28-2)15(27)19-11-14-20-17(25-5-3-4-6-25)22-18(21-14)26-7-9-29-10-8-26/h12H,3-11H2,1-2H3,(H,19,27)
InChIKeyVHHVKUVPFLHLLT-UHFFFAOYSA-N
MW402.46 g/mol
LogP-0.02
Rot. Bonds6

About 3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide

3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide (PubChem CID 122255083) has the molecular formula C18H26N8O3 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide
PubChem CID122255083
Molecular FormulaC18H26N8O3
Molecular Weight402.46 g/mol
Exact Mass402.21
IUPAC Name3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NCc1nc(N2CCCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C18H26N8O3/c1-24-12-13(16(23-24)28-2)15(27)19-11-14-20-17(25-5-3-4-6-25)22-18(21-14)26-7-9-29-10-8-26/h12H,3-11H2,1-2H3,(H,19,27)
InChIKeyVHHVKUVPFLHLLT-UHFFFAOYSA-N
XLogP-0.02
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 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) is 3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NCc1nc(N2CCCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is VHHVKUVPFLHLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O3/c1-24-12-13(16(23-24)28-2)15(27)19-11-14-20-17(25-5-3-4-6-25)22-18(21-14)26-7-9-29-10-8-26/h12H,3-11H2,1-2H3,(H,19,27).
What are the key properties of 3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide?
3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 402.46 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-N-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 122255083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).