5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine — IUPAC name, SMILES, InChIKey & properties

Name: 5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 159016181) has the molecular formula C77H95Cl2F3N15O10P3S2 and a molecular weight of 1675.66 g/mol. Its IUPAC name is 5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name	5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID	159016181
Molecular Formula	C77H95Cl2F3N15O10P3S2
Molecular Weight	1675.66 g/mol
Exact Mass	1673.54
IUPAC Name	5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILES	CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)c4c3CC(C)(C)O4)CC2)CC1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChI	InChI=1S/C32H43ClN7O2P.C23H26F3N4O4PS.C22H26ClN4O4PS/c1-32(2)20-23-27(40-14-12-22(13-15-40)39-18-16-38(3)17-19-39)11-10-26(29(23)42-32)36-31-34-21-24(33)30(37-31)35-25-8-6-7-9-28(25)43(4,5)41;1-14(2)36(32,33)20-9-7-6-8-18(20)28-21-16(23(24,25)26)13-27-22(30-21)29-17-11-10-15(35(4,5)31)12-19(17)34-3;1-14(2)33(29,30)20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(32(4,5)28)12-19(17)31-3/h6-11,21-22H,12-20H2,1-5H3,(H2,34,35,36,37);6-14H,1-5H3,(H2,27,28,29,30);6-14H,1-5H3,(H2,24,25,26,27)
InChIKey	JTCSLFHUQWYVMZ-UHFFFAOYSA-N
XLogP	16.27
TPSA	306.42 Å²
H-Bond Donors	6
H-Bond Acceptors	25
Rotatable Bonds	23
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1675.66
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Analyze 5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 159016181) is 5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)c4c3CC(C)(C)O4)CC2)CC1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is JTCSLFHUQWYVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN7O2P.C23H26F3N4O4PS.C22H26ClN4O4PS/c1-32(2)20-23-27(40-14-12-22(13-15-40)39-18-16-38(3)17-19-39)11-10-26(29(23)42-32)36-31-34-21-24(33)30(37-31)35-25-8-6-7-9-28(25)43(4,5)41;1-14(2)36(32,33)20-9-7-6-8-18(20)28-21-16(23(24,25)26)13-27-22(30-21)29-17-11-10-15(35(4,5)31)12-19(17)34-3;1-14(2)33(29,30)20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(32(4,5)28)12-19(17)31-3/h6-11,21-22H,12-20H2,1-5H3,(H2,34,35,36,37);6-14H,1-5H3,(H2,27,28,29,30);6-14H,1-5H3,(H2,24,25,26,27).

What are the key properties of 5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

Where does this data come from?

All data for 5-chloro-2-N-[2,2-dimethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3H-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 159016181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).