4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one

C31H35N7O4S — CID 59284650

IUPAC4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one
SMILESCOc1cc(N2CCC(N3CCNC(=O)C3)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2ccccc2n1
InChIInChI=1S/C31H35N7O4S/c1-42-27-19-22(37-16-13-21(14-17-37)38-18-15-32-29(39)20-38)11-12-25(27)35-31-34-24-8-4-3-7-23(24)30(36-31)33-26-9-5-6-10-28(26)43(2,40)41/h3-12,19,21H,13-18,20H2,1-2H3,(H,32,39)(H2,33,34,35,36)
InChIKeyWWRPXJCRHASVBG-UHFFFAOYSA-N
MW601.73 g/mol
LogP3.93
Rot. Bonds8

About 4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one

4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one (PubChem CID 59284650) has the molecular formula C31H35N7O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is 4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one
PubChem CID59284650
Molecular FormulaC31H35N7O4S
Molecular Weight601.73 g/mol
Exact Mass601.25
IUPAC Name4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one
SMILESCOc1cc(N2CCC(N3CCNC(=O)C3)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2ccccc2n1
InChIInChI=1S/C31H35N7O4S/c1-42-27-19-22(37-16-13-21(14-17-37)38-18-15-32-29(39)20-38)11-12-25(27)35-31-34-24-8-4-3-7-23(24)30(36-31)33-26-9-5-6-10-28(26)43(2,40)41/h3-12,19,21H,13-18,20H2,1-2H3,(H,32,39)(H2,33,34,35,36)
InChIKeyWWRPXJCRHASVBG-UHFFFAOYSA-N
XLogP3.93
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
CID 25226480
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
4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine
CID 59284628
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
4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid
CID 159477846
2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284577
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
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
2-N-[2-methoxy-4-[4-(methylamino)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284489
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936191
4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine
CID 163811142
[2-[[4-[2-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)piperidin-1-yl]anilino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonyliodanium
CID 143743746

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one?
The IUPAC name of 4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one (CID 59284650) is 4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one.
What is the SMILES notation for 4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one?
The canonical SMILES for 4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one is COc1cc(N2CCC(N3CCNC(=O)C3)CC2)ccc1Nc1nc(Nc2ccccc2S(C)(=O)=O)c2ccccc2n1.
What is the InChIKey of 4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one?
The InChIKey is WWRPXJCRHASVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4S/c1-42-27-19-22(37-16-13-21(14-17-37)38-18-15-32-29(39)20-38)11-12-25(27)35-31-34-24-8-4-3-7-23(24)30(36-31)33-26-9-5-6-10-28(26)43(2,40)41/h3-12,19,21H,13-18,20H2,1-2H3,(H,32,39)(H2,33,34,35,36).
What are the key properties of 4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one?
4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one has a molecular weight of 601.73 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one is sourced from PubChem (CID 59284650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).