ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate

C33H39N5O7S — CID 11686071

IUPACethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)CCN(CCC(=O)OCC)S(=O)(=O)c1ccc(-c2[nH]c3ncnc(NCC4CCCO4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C33H39N5O7S/c1-3-43-27(39)16-18-38(19-17-28(40)44-4-2)46(41,42)26-14-12-24(13-15-26)31-29(23-9-6-5-7-10-23)30-32(35-22-36-33(30)37-31)34-21-25-11-8-20-45-25/h5-7,9-10,12-15,22,25H,3-4,8,11,16-21H2,1-2H3,(H2,34,35,36,37)
InChIKeyFARCVXCERRACRV-UHFFFAOYSA-N
MW649.77 g/mol
LogP4.78
Rot. Bonds15

About ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate

ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate (PubChem CID 11686071) has the molecular formula C33H39N5O7S and a molecular weight of 649.77 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate
PubChem CID11686071
Molecular FormulaC33H39N5O7S
Molecular Weight649.77 g/mol
Exact Mass649.26
IUPAC Nameethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate
SMILESCCOC(=O)CCN(CCC(=O)OCC)S(=O)(=O)c1ccc(-c2[nH]c3ncnc(NCC4CCCO4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C33H39N5O7S/c1-3-43-27(39)16-18-38(19-17-28(40)44-4-2)46(41,42)26-14-12-24(13-15-26)31-29(23-9-6-5-7-10-23)30-32(35-22-36-33(30)37-31)34-21-25-11-8-20-45-25/h5-7,9-10,12-15,22,25H,3-4,8,11,16-21H2,1-2H3,(H2,34,35,36,37)
InChIKeyFARCVXCERRACRV-UHFFFAOYSA-N
XLogP4.78
TPSA152.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.77
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate with MolForge

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Related Compounds

1-[2-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethyl]pyrrolidin-2-one
CID 11526153
N-(oxolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
CID 58603315
4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenylfuro[2,3-d]pyrimidin-6-yl]benzaldehyde
CID 11509547
3-(N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 112760521
N-(furan-2-ylmethyl)-4-[4-(oxolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 58603276
(4-methylpiperazin-1-yl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenyl]methanone
CID 58603256
2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1119935
N-[[(2S)-oxolan-2-yl]methyl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 733188
1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 11302358
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1109412
3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 50806151
N-benzyl-N-(2-hydroxyethyl)-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26274263

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate (CID 11686071) is ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate is CCOC(=O)CCN(CCC(=O)OCC)S(=O)(=O)c1ccc(-c2[nH]c3ncnc(NCC4CCCO4)c3c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate?
The InChIKey is FARCVXCERRACRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O7S/c1-3-43-27(39)16-18-38(19-17-28(40)44-4-2)46(41,42)26-14-12-24(13-15-26)31-29(23-9-6-5-7-10-23)30-32(35-22-36-33(30)37-31)34-21-25-11-8-20-45-25/h5-7,9-10,12-15,22,25H,3-4,8,11,16-21H2,1-2H3,(H2,34,35,36,37).
What are the key properties of ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate?
ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate has a molecular weight of 649.77 g/mol, XLogP of 4.78, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-3-oxopropyl)-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 11686071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).