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

IUPACN-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1
InChIInChI=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)
InChIKeyOZRNZXPMNJNRPE-UHFFFAOYSA-N
MW615.20 g/mol
LogP4.24
Rot. Bonds9

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 NameN-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID139555720
Molecular FormulaC29H39ClN8O3S
Molecular Weight615.20 g/mol
Exact Mass614.26
IUPAC NameN-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)(=O)=O)n1
InChIInChI=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)
InChIKeyOZRNZXPMNJNRPE-UHFFFAOYSA-N
XLogP4.24
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.20
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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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).