5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide

C22H24N6OS — CID 45488827

IUPAC5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCN2CCCC2)cnn1-c1ncc2c(n1)-c1ccccc1SC2
InChIInChI=1S/C22H24N6OS/c1-15-18(21(29)23-8-11-27-9-4-5-10-27)13-25-28(15)22-24-12-16-14-30-19-7-3-2-6-17(19)20(16)26-22/h2-3,6-7,12-13H,4-5,8-11,14H2,1H3,(H,23,29)
InChIKeyYRFINHQHODVIHA-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.07
Rot. Bonds5

About 5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide

5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide (PubChem CID 45488827) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide
PubChem CID45488827
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCN2CCCC2)cnn1-c1ncc2c(n1)-c1ccccc1SC2
InChIInChI=1S/C22H24N6OS/c1-15-18(21(29)23-8-11-27-9-4-5-10-27)13-25-28(15)22-24-12-16-14-30-19-7-3-2-6-17(19)20(16)26-22/h2-3,6-7,12-13H,4-5,8-11,14H2,1H3,(H,23,29)
InChIKeyYRFINHQHODVIHA-UHFFFAOYSA-N
XLogP3.07
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide (CID 45488827) is 5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide is Cc1c(C(=O)NCCN2CCCC2)cnn1-c1ncc2c(n1)-c1ccccc1SC2.
What is the InChIKey of 5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide?
The InChIKey is YRFINHQHODVIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-15-18(21(29)23-8-11-27-9-4-5-10-27)13-25-28(15)22-24-12-16-14-30-19-7-3-2-6-17(19)20(16)26-22/h2-3,6-7,12-13H,4-5,8-11,14H2,1H3,(H,23,29).
What are the key properties of 5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide?
5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 45488827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).