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

C20H26N8OS — CID 57428511

IUPACN-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCc1cc(C)n(-c2cc(NC(=O)CCN3CCN(C)CC3)nc(-c3nccs3)n2)n1
InChIInChI=1S/C20H26N8OS/c1-14-12-15(2)28(25-14)17-13-16(23-19(24-17)20-21-5-11-30-20)22-18(29)4-6-27-9-7-26(3)8-10-27/h5,11-13H,4,6-10H2,1-3H3,(H,22,23,24,29)
InChIKeyJPMXNSIMFJIQCZ-UHFFFAOYSA-N
MW426.55 g/mol
LogP1.98
Rot. Bonds6

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

N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 57428511) has the molecular formula C20H26N8OS and a molecular weight of 426.55 g/mol. Its IUPAC name is N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID57428511
Molecular FormulaC20H26N8OS
Molecular Weight426.55 g/mol
Exact Mass426.20
IUPAC NameN-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCc1cc(C)n(-c2cc(NC(=O)CCN3CCN(C)CC3)nc(-c3nccs3)n2)n1
InChIInChI=1S/C20H26N8OS/c1-14-12-15(2)28(25-14)17-13-16(23-19(24-17)20-21-5-11-30-20)22-18(29)4-6-27-9-7-26(3)8-10-27/h5,11-13H,4,6-10H2,1-3H3,(H,22,23,24,29)
InChIKeyJPMXNSIMFJIQCZ-UHFFFAOYSA-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 N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide (CID 57428511) is N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide is Cc1cc(C)n(-c2cc(NC(=O)CCN3CCN(C)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]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is JPMXNSIMFJIQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8OS/c1-14-12-15(2)28(25-14)17-13-16(23-19(24-17)20-21-5-11-30-20)22-18(29)4-6-27-9-7-26(3)8-10-27/h5,11-13H,4,6-10H2,1-3H3,(H,22,23,24,29).
What are the key properties of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide 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 N-[6-(3,5-dimethylpyrazol-1-yl)-2-(1,3-thiazol-2-yl)pyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 57428511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).