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

C25H28N6OS — CID 45488519

IUPAC5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCN1CCCC(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3SC4)c2C2CC2)C1
InChIInChI=1S/C25H28N6OS/c1-30-10-4-5-16(14-30)11-26-24(32)20-13-28-31(23(20)17-8-9-17)25-27-12-18-15-33-21-7-3-2-6-19(21)22(18)29-25/h2-3,6-7,12-13,16-17H,4-5,8-11,14-15H2,1H3,(H,26,32)
InChIKeyGXHZLBMKWXGGOS-UHFFFAOYSA-N
MW460.61 g/mol
LogP3.88
Rot. Bonds5

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

5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide (PubChem CID 45488519) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide
PubChem CID45488519
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide
SMILESCN1CCCC(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3SC4)c2C2CC2)C1
InChIInChI=1S/C25H28N6OS/c1-30-10-4-5-16(14-30)11-26-24(32)20-13-28-31(23(20)17-8-9-17)25-27-12-18-15-33-21-7-3-2-6-19(21)22(18)29-25/h2-3,6-7,12-13,16-17H,4-5,8-11,14-15H2,1H3,(H,26,32)
InChIKeyGXHZLBMKWXGGOS-UHFFFAOYSA-N
XLogP3.88
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide (CID 45488519) is 5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide is CN1CCCC(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3SC4)c2C2CC2)C1.
What is the InChIKey of 5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide?
The InChIKey is GXHZLBMKWXGGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-30-10-4-5-16(14-30)11-26-24(32)20-13-28-31(23(20)17-8-9-17)25-27-12-18-15-33-21-7-3-2-6-19(21)22(18)29-25/h2-3,6-7,12-13,16-17H,4-5,8-11,14-15H2,1H3,(H,26,32).
What are the key properties of 5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide?
5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide has a molecular weight of 460.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(5H-thiochromeno[4,3-d]pyrimidin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 45488519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).