N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine

About N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine

N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58377202) has the molecular formula C32H39FN8O2S2 and a molecular weight of 650.85 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name	N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID	58377202
Molecular Formula	C32H39FN8O2S2
Molecular Weight	650.85 g/mol
Exact Mass	650.26
IUPAC Name	N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILES	Cc1cccc(-c2nc(N3CCN(C)CC3)sc2-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)c1
InChI	InChI=1S/C32H39FN8O2S2/c1-23-5-4-6-24(21-23)29-30(44-32(37-29)41-15-11-38(2)12-16-41)27-9-10-34-31(36-27)35-25-7-8-28(26(33)22-25)40-17-13-39(14-18-40)19-20-45(3,42)43/h4-10,21-22H,11-20H2,1-3H3,(H,34,35,36)
InChIKey	LYIICEZVTUKISE-UHFFFAOYSA-N
XLogP	4.38
TPSA	97.80 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 58377202) is N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine is Cc1cccc(-c2nc(N3CCN(C)CC3)sc2-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)c1.

What is the InChIKey of N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine?

The InChIKey is LYIICEZVTUKISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8O2S2/c1-23-5-4-6-24(21-23)29-30(44-32(37-29)41-15-11-38(2)12-16-41)27-9-10-34-31(36-27)35-25-7-8-28(26(33)22-25)40-17-13-39(14-18-40)19-20-45(3,42)43/h4-10,21-22H,11-20H2,1-3H3,(H,34,35,36).

What are the key properties of N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine?

N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 650.85 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58377202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).