N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide

C23H30N8OS — CID 57428512

IUPACN-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
SMILESCc1cc(C)n(-c2cc(NC(=O)CN3CCC(N4CCCC4)CC3)nc(-c3nccs3)n2)n1
InChIInChI=1S/C23H30N8OS/c1-16-13-17(2)31(28-16)20-14-19(26-22(27-20)23-24-7-12-33-23)25-21(32)15-29-10-5-18(6-11-29)30-8-3-4-9-30/h7,12-14,18H,3-6,8-11,15H2,1-2H3,(H,25,26,27,32)
InChIKeyKERPDTVLBMSIOZ-UHFFFAOYSA-N
MW466.62 g/mol
LogP2.90
Rot. Bonds6

About N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide

N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide (PubChem CID 57428512) has the molecular formula C23H30N8OS and a molecular weight of 466.62 g/mol. Its IUPAC name is N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
PubChem CID57428512
Molecular FormulaC23H30N8OS
Molecular Weight466.62 g/mol
Exact Mass466.23
IUPAC NameN-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
SMILESCc1cc(C)n(-c2cc(NC(=O)CN3CCC(N4CCCC4)CC3)nc(-c3nccs3)n2)n1
InChIInChI=1S/C23H30N8OS/c1-16-13-17(2)31(28-16)20-14-19(26-22(27-20)23-24-7-12-33-23)25-21(32)15-29-10-5-18(6-11-29)30-8-3-4-9-30/h7,12-14,18H,3-6,8-11,15H2,1-2H3,(H,25,26,27,32)
InChIKeyKERPDTVLBMSIOZ-UHFFFAOYSA-N
XLogP2.90
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide?
The IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide (CID 57428512) is N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide.
What is the SMILES notation for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide?
The canonical SMILES for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide is Cc1cc(C)n(-c2cc(NC(=O)CN3CCC(N4CCCC4)CC3)nc(-c3nccs3)n2)n1.
What is the InChIKey of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide?
The InChIKey is KERPDTVLBMSIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8OS/c1-16-13-17(2)31(28-16)20-14-19(26-22(27-20)23-24-7-12-33-23)25-21(32)15-29-10-5-18(6-11-29)30-8-3-4-9-30/h7,12-14,18H,3-6,8-11,15H2,1-2H3,(H,25,26,27,32).
What are the key properties of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide?
N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide has a molecular weight of 466.62 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide is sourced from PubChem (CID 57428512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).