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

C21H28N8OS — CID 57462840

IUPAC2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide
SMILESCc1cc(C)n(-c2cc(NC(=O)C(C)N3CC[C@@H](N(C)C)C3)nc(-c3nccs3)n2)n1
InChIInChI=1S/C21H28N8OS/c1-13-10-14(2)29(26-13)18-11-17(23-19(25-18)21-22-7-9-31-21)24-20(30)15(3)28-8-6-16(12-28)27(4)5/h7,9-11,15-16H,6,8,12H2,1-5H3,(H,23,24,25,30)/t15?,16-/m1/s1
InChIKeyXVIDIRPCVZDILO-OEMAIJDKSA-N
MW440.58 g/mol
LogP2.37
Rot. Bonds6

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

2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide (PubChem CID 57462840) has the molecular formula C21H28N8OS and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide
PubChem CID57462840
Molecular FormulaC21H28N8OS
Molecular Weight440.58 g/mol
Exact Mass440.21
IUPAC Name2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide
SMILESCc1cc(C)n(-c2cc(NC(=O)C(C)N3CC[C@@H](N(C)C)C3)nc(-c3nccs3)n2)n1
InChIInChI=1S/C21H28N8OS/c1-13-10-14(2)29(26-13)18-11-17(23-19(25-18)21-22-7-9-31-21)24-20(30)15(3)28-8-6-16(12-28)27(4)5/h7,9-11,15-16H,6,8,12H2,1-5H3,(H,23,24,25,30)/t15?,16-/m1/s1
InChIKeyXVIDIRPCVZDILO-OEMAIJDKSA-N
XLogP2.37
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide?
The IUPAC name of 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide (CID 57462840) is 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide.
What is the SMILES notation for 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide?
The canonical SMILES for 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide is Cc1cc(C)n(-c2cc(NC(=O)C(C)N3CC[C@@H](N(C)C)C3)nc(-c3nccs3)n2)n1.
What is the InChIKey of 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide?
The InChIKey is XVIDIRPCVZDILO-OEMAIJDKSA-N. The full InChI is InChI=1S/C21H28N8OS/c1-13-10-14(2)29(26-13)18-11-17(23-19(25-18)21-22-7-9-31-21)24-20(30)15(3)28-8-6-16(12-28)27(4)5/h7,9-11,15-16H,6,8,12H2,1-5H3,(H,23,24,25,30)/t15?,16-/m1/s1.
What are the key properties of 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide?
2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide has a molecular weight of 440.58 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]propanamide is sourced from PubChem (CID 57462840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).