4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid

C33H39N5O5S — CID 159477846

IUPAC4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid
SMILESCOc1cc(N2CCC(CCCC(=O)O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccccc2n1
InChIInChI=1S/C33H39N5O5S/c1-22(2)44(41,42)30-13-7-6-12-28(30)34-32-25-10-4-5-11-26(25)35-33(37-32)36-27-16-15-24(21-29(27)43-3)38-19-17-23(18-20-38)9-8-14-31(39)40/h4-7,10-13,15-16,21-23H,8-9,14,17-20H2,1-3H3,(H,39,40)(H2,34,35,36,37)
InChIKeyLWPQEYXMPUTJCM-UHFFFAOYSA-N
MW617.77 g/mol
LogP6.78
Rot. Bonds12

About 4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid

4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid (PubChem CID 159477846) has the molecular formula C33H39N5O5S and a molecular weight of 617.77 g/mol. Its IUPAC name is 4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid
PubChem CID159477846
Molecular FormulaC33H39N5O5S
Molecular Weight617.77 g/mol
Exact Mass617.27
IUPAC Name4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid
SMILESCOc1cc(N2CCC(CCCC(=O)O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccccc2n1
InChIInChI=1S/C33H39N5O5S/c1-22(2)44(41,42)30-13-7-6-12-28(30)34-32-25-10-4-5-11-26(25)35-33(37-32)36-27-16-15-24(21-29(27)43-3)38-19-17-23(18-20-38)9-8-14-31(39)40/h4-7,10-13,15-16,21-23H,8-9,14,17-20H2,1-3H3,(H,39,40)(H2,34,35,36,37)
InChIKeyLWPQEYXMPUTJCM-UHFFFAOYSA-N
XLogP6.78
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[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
6-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226300
1-[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide
CID 25226117
2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
CID 140548790
4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one
CID 59284650
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120336
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 153424277
2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 153424278
4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine
CID 59284628
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]-5-methyl-4-N-[(2-propan-2-ylsulfonylphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303315

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid (CID 159477846) is 4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid is COc1cc(N2CCC(CCCC(=O)O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccccc2n1.
What is the InChIKey of 4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid?
The InChIKey is LWPQEYXMPUTJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5S/c1-22(2)44(41,42)30-13-7-6-12-28(30)34-32-25-10-4-5-11-26(25)35-33(37-32)36-27-16-15-24(21-29(27)43-3)38-19-17-23(18-20-38)9-8-14-31(39)40/h4-7,10-13,15-16,21-23H,8-9,14,17-20H2,1-3H3,(H,39,40)(H2,34,35,36,37).
What are the key properties of 4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid?
4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid has a molecular weight of 617.77 g/mol, XLogP of 6.78, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 159477846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).