N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C28H27N7OS — CID 3228950

IUPACN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc(C2CC2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C28H27N7OS/c1-18-25(19(2)34(33-18)16-20-9-5-3-6-10-20)30-24(36)17-37-28-23-15-29-35(22-11-7-4-8-12-22)27(23)31-26(32-28)21-13-14-21/h3-12,15,21H,13-14,16-17H2,1-2H3,(H,30,36)
InChIKeyMZKYQNFJYODNAV-UHFFFAOYSA-N
MW509.64 g/mol
LogP5.29
Rot. Bonds8

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 3228950) has the molecular formula C28H27N7OS and a molecular weight of 509.64 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID3228950
Molecular FormulaC28H27N7OS
Molecular Weight509.64 g/mol
Exact Mass509.20
IUPAC NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc(C2CC2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C28H27N7OS/c1-18-25(19(2)34(33-18)16-20-9-5-3-6-10-20)30-24(36)17-37-28-23-15-29-35(22-11-7-4-8-12-22)27(23)31-26(32-28)21-13-14-21/h3-12,15,21H,13-14,16-17H2,1-2H3,(H,30,36)
InChIKeyMZKYQNFJYODNAV-UHFFFAOYSA-N
XLogP5.29
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 3228950) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc(C2CC2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is MZKYQNFJYODNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7OS/c1-18-25(19(2)34(33-18)16-20-9-5-3-6-10-20)30-24(36)17-37-28-23-15-29-35(22-11-7-4-8-12-22)27(23)31-26(32-28)21-13-14-21/h3-12,15,21H,13-14,16-17H2,1-2H3,(H,30,36).
What are the key properties of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 509.64 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(6-cyclopropyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3228950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).