3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine — IUPAC name, SMILES, InChIKey & properties

Name: 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine

3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine (PubChem CID 158562709) has the molecular formula C64H70Cl2F4N12O11S2 and a molecular weight of 1394.37 g/mol. Its IUPAC name is 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine.

Molecular Properties

Compound Name	3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine
PubChem CID	158562709
Molecular Formula	C64H70Cl2F4N12O11S2
Molecular Weight	1394.37 g/mol
Exact Mass	1392.40
IUPAC Name	3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine
SMILES	COc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC(C)(C)C.COc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC(C)(C)C.Cc1c(Nc2c(F)cc(C#N)cc2Cl)ncnc1OC(C)(C)C.[C-]#[N+]c1ccc(Nc2ccnc(OC(C)(C)C)c2F)c(Cl)c1
InChI	InChI=1S/C16H16ClFN4O.C16H15ClFN3O.C16H20FN3O4S.C16H19FN2O5S/c1-9-14(20-8-21-15(9)23-16(2,3)4)22-13-11(17)5-10(7-19)6-12(13)18;1-16(2,3)22-15-14(18)13(7-8-20-15)21-12-6-5-10(19-4)9-11(12)17;1-16(2,3)24-15-13(23-4)14(18-9-19-15)20-12-7-6-10(8-11(12)17)25(5,21)22;1-16(2,3)24-15-13(22-4)14(18-9-19-15)23-12-7-6-10(8-11(12)17)25(5,20)21/h5-6,8H,1-4H3,(H,20,21,22);5-9H,1-3H3,(H,20,21);6-9H,1-5H3,(H,18,19,20);6-9H,1-5H3
InChIKey	HRBTXSPULLPXJH-UHFFFAOYSA-N
XLogP	15.66
TPSA	287.36 Å²
H-Bond Donors	3
H-Bond Acceptors	22
Rotatable Bonds	16
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.37
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine?

The IUPAC name of 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine (CID 158562709) is 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine.

What is the SMILES notation for 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine?

The canonical SMILES for 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine is COc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC(C)(C)C.COc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC(C)(C)C.Cc1c(Nc2c(F)cc(C#N)cc2Cl)ncnc1OC(C)(C)C.[C-]#[N+]c1ccc(Nc2ccnc(OC(C)(C)C)c2F)c(Cl)c1.

What is the InChIKey of 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine?

The InChIKey is HRBTXSPULLPXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O.C16H15ClFN3O.C16H20FN3O4S.C16H19FN2O5S/c1-9-14(20-8-21-15(9)23-16(2,3)4)22-13-11(17)5-10(7-19)6-12(13)18;1-16(2,3)22-15-14(18)13(7-8-20-15)21-12-6-5-10(19-4)9-11(12)17;1-16(2,3)24-15-13(23-4)14(18-9-19-15)20-12-7-6-10(8-11(12)17)25(5,21)22;1-16(2,3)24-15-13(22-4)14(18-9-19-15)23-12-7-6-10(8-11(12)17)25(5,20)21/h5-6,8H,1-4H3,(H,20,21,22);5-9H,1-3H3,(H,20,21);6-9H,1-5H3,(H,18,19,20);6-9H,1-5H3.

What are the key properties of 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine?

Where does this data come from?

All data for 3-chloro-5-fluoro-4-[[5-methyl-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-yl]amino]benzonitrile;N-(2-chloro-4-isocyanophenyl)-3-fluoro-2-[(2-methylpropan-2-yl)oxy]pyridin-4-amine;4-(2-fluoro-4-methylsulfonylphenoxy)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidine;N-(2-fluoro-4-methylsulfonylphenyl)-5-methoxy-6-[(2-methylpropan-2-yl)oxy]pyrimidin-4-amine is sourced from PubChem (CID 158562709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).