1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine

C50H56Cl2N12O5P2 — CID 159879659

About 1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine

1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 159879659) has the molecular formula C50H56Cl2N12O5P2 and a molecular weight of 1037.93 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 159879659
• Molecular Formula: C50H56Cl2N12O5P2
• Molecular Weight: 1037.93 g/mol
• Exact Mass: 1036.33
• IUPAC Name: 1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine
• SMILES: CCC(=O)CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC)c2)CC1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2-c2ncccn2)n1
• InChI: InChI=1S/C27H34ClN6O3P.C23H22ClN6O2P/c1-5-20(35)18-33-12-14-34(15-13-33)19-10-11-22(24(16-19)37-2)31-27-29-17-21(28)26(32-27)30-23-8-6-7-9-25(23)38(3,4)36;1-32-20-13-15(33(2,3)31)9-10-19(20)29-23-27-14-17(24)22(30-23)28-18-8-5-4-7-16(18)21-25-11-6-12-26-21/h6-11,16-17H,5,12-15,18H2,1-4H3,(H2,29,30,31,32);4-14H,1-3H3,(H2,27,28,29,30)
• InChIKey: NTJGFEOLLOLPIY-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 201.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.93
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine (CID 159879659) is 1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine is CCC(=O)CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC)c2)CC1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2-c2ncccn2)n1.

What is the InChIKey of 1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine?

The InChIKey is NTJGFEOLLOLPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN6O3P.C23H22ClN6O2P/c1-5-20(35)18-33-12-14-34(15-13-33)19-10-11-22(24(16-19)37-2)31-27-29-17-21(28)26(32-27)30-23-8-6-7-9-25(23)38(3,4)36;1-32-20-13-15(33(2,3)31)9-10-19(20)29-23-27-14-17(24)22(30-23)28-18-8-5-4-7-16(18)21-25-11-6-12-26-21/h6-11,16-17H,5,12-15,18H2,1-4H3,(H2,29,30,31,32);4-14H,1-3H3,(H2,27,28,29,30).

What are the key properties of 1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine?

1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1037.93 g/mol, XLogP of 10.31, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]butan-2-one;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-pyrimidin-2-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 159879659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).