6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide

C29H26N6O2 — CID 91329449

IUPAC6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
SMILESO=C(NCCCc1ccccc1)c1cc(Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)ncn1
InChIInChI=1S/C29H26N6O2/c36-27(31-13-4-8-19-6-2-1-3-7-19)24-15-25(33-18-32-24)34-22-11-10-20-16-29(17-21(20)14-22)23-9-5-12-30-26(23)35-28(29)37/h1-3,5-7,9-12,14-15,18H,4,8,13,16-17H2,(H,31,36)(H,30,35,37)(H,32,33,34)
InChIKeyJABFRFRZSLTVPY-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.97
Rot. Bonds7

About 6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide

6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide (PubChem CID 91329449) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
PubChem CID91329449
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC Name6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
SMILESO=C(NCCCc1ccccc1)c1cc(Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)ncn1
InChIInChI=1S/C29H26N6O2/c36-27(31-13-4-8-19-6-2-1-3-7-19)24-15-25(33-18-32-24)34-22-11-10-20-16-29(17-21(20)14-22)23-9-5-12-30-26(23)35-28(29)37/h1-3,5-7,9-12,14-15,18H,4,8,13,16-17H2,(H,31,36)(H,30,35,37)(H,32,33,34)
InChIKeyJABFRFRZSLTVPY-UHFFFAOYSA-N
XLogP3.97
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-acetamidoanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109353616
6-(3,4-dimethoxyanilino)-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109353612
1-(2-hydroxyethyl)-3-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrrole-2,5-dione
CID 168558814
6-(3,4-difluoroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350640
5-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]spiro[1,3-dihydroindene-2,3'-1H-indole]-2'-one
CID 143808348
6-(3-fluoroanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350623
N-(2-phenylethyl)-6-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109350612
4-anilino-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109216627
methyl 4-[[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109350619
6-[2-(4-chlorophenyl)ethylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109352329
N-(3-phenylpropyl)-6-(2-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109353608
6-(2-ethylanilino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109350581

Frequently Asked Questions

What is the IUPAC name of 6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide (CID 91329449) is 6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide is O=C(NCCCc1ccccc1)c1cc(Nc2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)ncn1.
What is the InChIKey of 6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
The InChIKey is JABFRFRZSLTVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c36-27(31-13-4-8-19-6-2-1-3-7-19)24-15-25(33-18-32-24)34-22-11-10-20-16-29(17-21(20)14-22)23-9-5-12-30-26(23)35-28(29)37/h1-3,5-7,9-12,14-15,18H,4,8,13,16-17H2,(H,31,36)(H,30,35,37)(H,32,33,34).
What are the key properties of 6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide?
6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 91329449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).