3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione

C52H48N10O6Si — CID 158405643

IUPAC3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione
SMILESCC(C)(C)[Si](OCCCn1cc(C2=C(c3ncccn3)C(=O)NC2=O)c2cccnc21)(c1ccccc1)c1ccccc1.O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncccn1
InChIInChI=1S/C34H33N5O3Si.C18H15N5O3/c1-34(2,3)43(24-13-6-4-7-14-24,25-15-8-5-9-16-25)42-22-12-21-39-23-27(26-17-10-18-37-31(26)39)28-29(33(41)38-32(28)40)30-35-19-11-20-36-30;24-9-3-8-23-10-12(11-4-1-5-21-16(11)23)13-14(18(26)22-17(13)25)15-19-6-2-7-20-15/h4-11,13-20,23H,12,21-22H2,1-3H3,(H,38,40,41);1-2,4-7,10,24H,3,8-9H2,(H,22,25,26)
InChIKeyGYQQAWJAQQIGBK-UHFFFAOYSA-N
MW937.11 g/mol
LogP5.14
Rot. Bonds14

About 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione

3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione (PubChem CID 158405643) has the molecular formula C52H48N10O6Si and a molecular weight of 937.11 g/mol. Its IUPAC name is 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione
PubChem CID158405643
Molecular FormulaC52H48N10O6Si
Molecular Weight937.11 g/mol
Exact Mass936.35
IUPAC Name3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione
SMILESCC(C)(C)[Si](OCCCn1cc(C2=C(c3ncccn3)C(=O)NC2=O)c2cccnc21)(c1ccccc1)c1ccccc1.O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncccn1
InChIInChI=1S/C34H33N5O3Si.C18H15N5O3/c1-34(2,3)43(24-13-6-4-7-14-24,25-15-8-5-9-16-25)42-22-12-21-39-23-27(26-17-10-18-37-31(26)39)28-29(33(41)38-32(28)40)30-35-19-11-20-36-30;24-9-3-8-23-10-12(11-4-1-5-21-16(11)23)13-14(18(26)22-17(13)25)15-19-6-2-7-20-15/h4-11,13-20,23H,12,21-22H2,1-3H3,(H,38,40,41);1-2,4-7,10,24H,3,8-9H2,(H,22,25,26)
InChIKeyGYQQAWJAQQIGBK-UHFFFAOYSA-N
XLogP5.14
TPSA209.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.11
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione with MolForge

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Related Compounds

3-(1-Ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxy-propyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyrrole-2,5-dione
CID 10001889
3-[1-(3-Hydroxy-propyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-2-yl-pyrrole-2,5-dione
CID 10247132
3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione
CID 58719775
3-(1-Ethylpyrrolo[2,3-b]pyridin-3-yl)-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione
CID 155809190
3-(1-Benzylpyrrol-3-yl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
CID 9979896
3-[1-(3-Hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpyrazol-4-yl)pyrrole-2,5-dione
CID 9998067
19-Ethyl-4,12,14,19,25,27-hexazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione
CID 10206988
3-[1-(3-Hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione
CID 10247216
20-Ethyl-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione
CID 10279206
3-[1-(3-Hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione
CID 10360426
3-[1-(3-Phenylpropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione
CID 10364151
3-[1-(3-Hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpyrrol-3-yl)pyrrole-2,5-dione
CID 10473060

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione (CID 158405643) is 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione is CC(C)(C)[Si](OCCCn1cc(C2=C(c3ncccn3)C(=O)NC2=O)c2cccnc21)(c1ccccc1)c1ccccc1.O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncccn1.
What is the InChIKey of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione?
The InChIKey is GYQQAWJAQQIGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O3Si.C18H15N5O3/c1-34(2,3)43(24-13-6-4-7-14-24,25-15-8-5-9-16-25)42-22-12-21-39-23-27(26-17-10-18-37-31(26)39)28-29(33(41)38-32(28)40)30-35-19-11-20-36-30;24-9-3-8-23-10-12(11-4-1-5-21-16(11)23)13-14(18(26)22-17(13)25)15-19-6-2-7-20-15/h4-11,13-20,23H,12,21-22H2,1-3H3,(H,38,40,41);1-2,4-7,10,24H,3,8-9H2,(H,22,25,26).
What are the key properties of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione?
3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione has a molecular weight of 937.11 g/mol, XLogP of 5.14, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 158405643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).