1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide

About 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90644947) has the molecular formula C30H28FN5O6S and a molecular weight of 605.65 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name	1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID	90644947
Molecular Formula	C30H28FN5O6S
Molecular Weight	605.65 g/mol
Exact Mass	605.17
IUPAC Name	1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide
SMILES	COc1cccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)c(F)c3)CC2)c1
InChI	InChI=1S/C30H28FN5O6S/c1-41-23-8-4-7-21(16-23)33-27(37)30(12-13-30)28(38)34-22-9-10-25(24(31)17-22)42-26-11-14-32-29(36-26)35-20-6-3-5-19(15-20)18-43(2,39)40/h3-11,14-17H,12-13,18H2,1-2H3,(H,33,37)(H,34,38)(H,32,35,36)
InChIKey	UOHFAMGTXFZOIS-UHFFFAOYSA-N
XLogP	5.06
TPSA	148.61 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide (CID 90644947) is 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide is COc1cccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)c(F)c3)CC2)c1.

What is the InChIKey of 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is UOHFAMGTXFZOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O6S/c1-41-23-8-4-7-21(16-23)33-27(37)30(12-13-30)28(38)34-22-9-10-25(24(31)17-22)42-26-11-14-32-29(36-26)35-20-6-3-5-19(15-20)18-43(2,39)40/h3-11,14-17H,12-13,18H2,1-2H3,(H,33,37)(H,34,38)(H,32,35,36).

What are the key properties of 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 605.65 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(3-methoxyphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90644947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).