1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C39H47ClN9O3P — CID 166947597

About 1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 166947597) has the molecular formula C39H47ClN9O3P and a molecular weight of 756.29 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 166947597
• Molecular Formula: C39H47ClN9O3P
• Molecular Weight: 756.29 g/mol
• Exact Mass: 755.32
• IUPAC Name: 1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: COc1cc(N2CCN(CC3CCN(c4ccc(N5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1
• InChI: InChI=1S/C39H47ClN9O3P/c1-52-34-24-30(12-13-32(34)43-38-41-25-31(40)37(45-38)42-33-6-4-5-7-35(33)53(2)3)48-22-20-46(21-23-48)26-27-14-17-47(18-15-27)28-8-10-29(11-9-28)49-19-16-36(50)44-39(49)51/h4-13,24-25,27H,14-23,26H2,1-3H3,(H,44,50,51)(H2,41,42,43,45)
• InChIKey: HROLOMGVZYLQHK-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 118.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.29
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 166947597) is 1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is COc1cc(N2CCN(CC3CCN(c4ccc(N5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)C)n1.

What is the InChIKey of 1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is HROLOMGVZYLQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47ClN9O3P/c1-52-34-24-30(12-13-32(34)43-38-41-25-31(40)37(45-38)42-33-6-4-5-7-35(33)53(2)3)48-22-20-46(21-23-48)26-27-14-17-47(18-15-27)28-8-10-29(11-9-28)49-19-16-36(50)44-39(49)51/h4-13,24-25,27H,14-23,26H2,1-3H3,(H,44,50,51)(H2,41,42,43,45).

What are the key properties of 1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 756.29 g/mol, XLogP of 6.48, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 166947597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).