N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide

C33H42N6O3S2 — CID 157113966

IUPACN-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Cc1nc(Cc2ccccc2N(C)S(C)(=O)=O)c2sccc2n1
InChIInChI=1S/C33H42N6O3S2/c1-36-16-18-39(19-17-36)26-11-14-38(15-12-26)27-10-9-25(31(23-27)42-3)22-32-34-28-13-20-43-33(28)29(35-32)21-24-7-5-6-8-30(24)37(2)44(4,40)41/h5-10,13,20,23,26H,11-12,14-19,21-22H2,1-4H3
InChIKeyAHECNXWFOXBXQX-UHFFFAOYSA-N
MW634.87 g/mol
LogP4.49
Rot. Bonds9

About N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide

N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 157113966) has the molecular formula C33H42N6O3S2 and a molecular weight of 634.87 g/mol. Its IUPAC name is N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide
PubChem CID157113966
Molecular FormulaC33H42N6O3S2
Molecular Weight634.87 g/mol
Exact Mass634.28
IUPAC NameN-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Cc1nc(Cc2ccccc2N(C)S(C)(=O)=O)c2sccc2n1
InChIInChI=1S/C33H42N6O3S2/c1-36-16-18-39(19-17-36)26-11-14-38(15-12-26)27-10-9-25(31(23-27)42-3)22-32-34-28-13-20-43-33(28)29(35-32)21-24-7-5-6-8-30(24)37(2)44(4,40)41/h5-10,13,20,23,26H,11-12,14-19,21-22H2,1-4H3
InChIKeyAHECNXWFOXBXQX-UHFFFAOYSA-N
XLogP4.49
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.87
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
CID 158532197
N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 139306238
3-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propanoic acid;hydrochloride
CID 168859748
2-[[[4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 90737100
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-methyl-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284589
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
CID 163204439
N-[6-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278387
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721264
N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155424753
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridin-2-amine
CID 175810607
N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 140936156
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide (CID 157113966) is N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Cc1nc(Cc2ccccc2N(C)S(C)(=O)=O)c2sccc2n1.
What is the InChIKey of N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is AHECNXWFOXBXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O3S2/c1-36-16-18-39(19-17-36)26-11-14-38(15-12-26)27-10-9-25(31(23-27)42-3)22-32-34-28-13-20-43-33(28)29(35-32)21-24-7-5-6-8-30(24)37(2)44(4,40)41/h5-10,13,20,23,26H,11-12,14-19,21-22H2,1-4H3.
What are the key properties of N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide?
N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 634.87 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 157113966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).