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

C20H26N8OS — CID 57462838

IUPAC2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
SMILESCc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](N(C)C)C3)nc(-c3nccs3)n2)n1
InChIInChI=1S/C20H26N8OS/c1-13-9-14(2)28(25-13)17-10-16(23-19(24-17)20-21-6-8-30-20)22-18(29)12-27-7-5-15(11-27)26(3)4/h6,8-10,15H,5,7,11-12H2,1-4H3,(H,22,23,24,29)/t15-/m0/s1
InChIKeyVRPYBLQLLNEHAJ-HNNXBMFYSA-N
MW426.55 g/mol
LogP1.98
Rot. Bonds6

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

2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide (PubChem CID 57462838) has the molecular formula C20H26N8OS and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
PubChem CID57462838
Molecular FormulaC20H26N8OS
Molecular Weight426.55 g/mol
Exact Mass426.20
IUPAC Name2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
SMILESCc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](N(C)C)C3)nc(-c3nccs3)n2)n1
InChIInChI=1S/C20H26N8OS/c1-13-9-14(2)28(25-13)17-10-16(23-19(24-17)20-21-6-8-30-20)22-18(29)12-27-7-5-15(11-27)26(3)4/h6,8-10,15H,5,7,11-12H2,1-4H3,(H,22,23,24,29)/t15-/m0/s1
InChIKeyVRPYBLQLLNEHAJ-HNNXBMFYSA-N
XLogP1.98
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
The IUPAC name of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide (CID 57462838) is 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide is Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](N(C)C)C3)nc(-c3nccs3)n2)n1.
What is the InChIKey of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
The InChIKey is VRPYBLQLLNEHAJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N8OS/c1-13-9-14(2)28(25-13)17-10-16(23-19(24-17)20-21-6-8-30-20)22-18(29)12-27-7-5-15(11-27)26(3)4/h6,8-10,15H,5,7,11-12H2,1-4H3,(H,22,23,24,29)/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide has a molecular weight of 426.55 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide is sourced from PubChem (CID 57462838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).