4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

C30H35N7O2S2 — CID 145990035

IUPAC4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESCN1CCC(CC1)C2=NC(=C(S2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCNCC5)C6=CC(=CC=C6)S(=O)(=O)C
InChIInChI=1S/C30H35N7O2S2/c1-36-16-11-21(12-17-36)29-35-27(22-4-3-5-25(20-22)41(2,38)39)28(40-29)26-10-13-32-30(34-26)33-23-6-8-24(9-7-23)37-18-14-31-15-19-37/h3-10,13,20-21,31H,11-12,14-19H2,1-2H3,(H,32,33,34)
InChIKeyLNKUDEFEBSXIJW-UHFFFAOYSA-N
MW589.80 g/mol
LogP3.80
Rot. Bonds7

About 4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (PubChem CID 145990035) has the molecular formula C30H35N7O2S2 and a molecular weight of 589.80 g/mol. Its IUPAC name is 4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
PubChem CID145990035
Molecular FormulaC30H35N7O2S2
Molecular Weight589.80 g/mol
Exact Mass589.23
IUPAC Name4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESCN1CCC(CC1)C2=NC(=C(S2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCNCC5)C6=CC(=CC=C6)S(=O)(=O)C
InChIInChI=1S/C30H35N7O2S2/c1-36-16-11-21(12-17-36)29-35-27(22-4-3-5-25(20-22)41(2,38)39)28(40-29)26-10-13-32-30(34-26)33-23-6-8-24(9-7-23)37-18-14-31-15-19-37/h3-10,13,20-21,31H,11-12,14-19H2,1-2H3,(H,32,33,34)
InChIKeyLNKUDEFEBSXIJW-UHFFFAOYSA-N
XLogP3.80
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity930

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.80
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (CID 145990035) is 4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is CN1CCC(CC1)C2=NC(=C(S2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCNCC5)C6=CC(=CC=C6)S(=O)(=O)C.
What is the InChIKey of 4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The InChIKey is LNKUDEFEBSXIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2S2/c1-36-16-11-21(12-17-36)29-35-27(22-4-3-5-25(20-22)41(2,38)39)28(40-29)26-10-13-32-30(34-26)33-23-6-8-24(9-7-23)37-18-14-31-15-19-37/h3-10,13,20-21,31H,11-12,14-19H2,1-2H3,(H,32,33,34).
What are the key properties of 4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 589.80 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 145990035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).