N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

C₂₉H₃₉ClN₈O₃S — CID 139555720

About N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 139555720) has the molecular formula C₂₉H₃₉ClN₈O₃S and a molecular weight of 615.20 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 139555720
• Molecular Formula: C₂₉H₃₉ClN₈O₃S
• Molecular Weight: 615.20 g/mol
• Exact Mass: 614.26
• IUPAC Name: N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C29H39ClN8O3S/c1-35-15-17-38(18-16-35)21-11-13-37(14-12-21)22-9-10-25(27(19-22)41-3)33-29-31-20-23(30)28(34-29)32-24-7-5-6-8-26(24)36(2)42(4,39)40/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
• InChIKey: OZRNZXPMNJNRPE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.20
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 139555720) is N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

The InChIKey is OZRNZXPMNJNRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN8O3S/c1-35-15-17-38(18-16-35)21-11-13-37(14-12-21)22-9-10-25(27(19-22)41-3)33-29-31-20-23(30)28(34-29)32-24-7-5-6-8-26(24)36(2)42(4,39)40/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34).

What are the key properties of N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?

N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 615.20 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 139555720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139555720 — identifiers, structure, computed properties (public domain)

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