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

C53H52N10O6Si — CID 157429288

IUPAC3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane
SMILESC.CC(C)(C)[Si](OCCCn1cc(C2=C(c3cncnc3)C(=O)NC2=O)c2cccnc21)(c1ccccc1)c1ccccc1.O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cncnc1
InChIInChI=1S/C34H33N5O3Si.C18H15N5O3.CH4/c1-34(2,3)43(25-12-6-4-7-13-25,26-14-8-5-9-15-26)42-19-11-18-39-22-28(27-16-10-17-37-31(27)39)30-29(32(40)38-33(30)41)24-20-35-23-36-21-24;24-6-2-5-23-9-13(12-3-1-4-21-16(12)23)15-14(17(25)22-18(15)26)11-7-19-10-20-8-11;/h4-10,12-17,20-23H,11,18-19H2,1-3H3,(H,38,40,41);1,3-4,7-10,24H,2,5-6H2,(H,22,25,26);1H4
InChIKeyBQIMKGQTYOFMQX-UHFFFAOYSA-N
MW953.15 g/mol
LogP5.77
Rot. Bonds14

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

3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane (PubChem CID 157429288) has the molecular formula C53H52N10O6Si and a molecular weight of 953.15 g/mol. Its IUPAC name is 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane.

Molecular Properties

Compound Name3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane
PubChem CID157429288
Molecular FormulaC53H52N10O6Si
Molecular Weight953.15 g/mol
Exact Mass952.38
IUPAC Name3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane
SMILESC.CC(C)(C)[Si](OCCCn1cc(C2=C(c3cncnc3)C(=O)NC2=O)c2cccnc21)(c1ccccc1)c1ccccc1.O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cncnc1
InChIInChI=1S/C34H33N5O3Si.C18H15N5O3.CH4/c1-34(2,3)43(25-12-6-4-7-13-25,26-14-8-5-9-15-26)42-19-11-18-39-22-28(27-16-10-17-37-31(27)39)30-29(32(40)38-33(30)41)24-20-35-23-36-21-24;24-6-2-5-23-9-13(12-3-1-4-21-16(12)23)15-14(17(25)22-18(15)26)11-7-19-10-20-8-11;/h4-10,12-17,20-23H,11,18-19H2,1-3H3,(H,38,40,41);1,3-4,7-10,24H,2,5-6H2,(H,22,25,26);1H4
InChIKeyBQIMKGQTYOFMQX-UHFFFAOYSA-N
XLogP5.77
TPSA209.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.15
LogP ≤ 55.77
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-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane 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
19-Hydroxy-4,12,14,24,26-pentazahexacyclo[22.6.1.17,14.02,6.08,13.025,30]dotriaconta-1(31),2(6),7(32),8(13),9,11,25(30),26,28-nonaene-3,5-dione
CID 9982119
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
4-[1-(3-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3,3'-bi-1H-pyrrole]-2,5-dione
CID 9997135
3-[1-(3-Hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpyrazol-4-yl)pyrrole-2,5-dione
CID 9998067
20-Ethyl-17,23-dioxa-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 10142474
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

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-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane?
The IUPAC name of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane (CID 157429288) is 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane.
What is the SMILES notation for 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane?
The canonical SMILES for 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane is C.CC(C)(C)[Si](OCCCn1cc(C2=C(c3cncnc3)C(=O)NC2=O)c2cccnc21)(c1ccccc1)c1ccccc1.O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cncnc1.
What is the InChIKey of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane?
The InChIKey is BQIMKGQTYOFMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O3Si.C18H15N5O3.CH4/c1-34(2,3)43(25-12-6-4-7-13-25,26-14-8-5-9-15-26)42-19-11-18-39-22-28(27-16-10-17-37-31(27)39)30-29(32(40)38-33(30)41)24-20-35-23-36-21-24;24-6-2-5-23-9-13(12-3-1-4-21-16(12)23)15-14(17(25)22-18(15)26)11-7-19-10-20-8-11;/h4-10,12-17,20-23H,11,18-19H2,1-3H3,(H,38,40,41);1,3-4,7-10,24H,2,5-6H2,(H,22,25,26);1H4.
What are the key properties of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane?
3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane has a molecular weight of 953.15 g/mol, XLogP of 5.77, 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-5-ylpyrrole-2,5-dione;3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-5-ylpyrrole-2,5-dione;methane is sourced from PubChem (CID 157429288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).