5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

C23H30N6O2S — CID 42430478

IUPAC5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCOCc1c(C(=O)N(C)C[C@H]2CCCN(C)C2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C23H30N6O2S/c1-16-11-24-23(26-21(16)20-8-6-10-32-20)29-19(15-31-4)18(12-25-29)22(30)28(3)14-17-7-5-9-27(2)13-17/h6,8,10-12,17H,5,7,9,13-15H2,1-4H3/t17-/m0/s1
InChIKeyYPCHHJVRGNECRY-KRWDZBQOSA-N
MW454.60 g/mol
LogP3.26
Rot. Bonds7

About 5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (PubChem CID 42430478) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
PubChem CID42430478
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCOCc1c(C(=O)N(C)C[C@H]2CCCN(C)C2)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C23H30N6O2S/c1-16-11-24-23(26-21(16)20-8-6-10-32-20)29-19(15-31-4)18(12-25-29)22(30)28(3)14-17-7-5-9-27(2)13-17/h6,8,10-12,17H,5,7,9,13-15H2,1-4H3/t17-/m0/s1
InChIKeyYPCHHJVRGNECRY-KRWDZBQOSA-N
XLogP3.26
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (CID 42430478) is 5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is COCc1c(C(=O)N(C)C[C@H]2CCCN(C)C2)cnn1-c1ncc(C)c(-c2cccs2)n1.
What is the InChIKey of 5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
The InChIKey is YPCHHJVRGNECRY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-16-11-24-23(26-21(16)20-8-6-10-32-20)29-19(15-31-4)18(12-25-29)22(30)28(3)14-17-7-5-9-27(2)13-17/h6,8,10-12,17H,5,7,9,13-15H2,1-4H3/t17-/m0/s1.
What are the key properties of 5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?
5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide has a molecular weight of 454.60 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-N-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 42430478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).