3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one

C29H22N6O4 — CID 58346322

IUPAC3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one
SMILESCc1cc(C(=O)c2cc(Nc3ccc4c(c3)CC3(C4)C(=O)Nc4ncccc43)ncn2)cc2oc(=O)n(C)c12
InChIInChI=1S/C29H22N6O4/c1-15-8-17(10-22-24(15)35(2)28(38)39-22)25(36)21-11-23(32-14-31-21)33-19-6-5-16-12-29(13-18(16)9-19)20-4-3-7-30-26(20)34-27(29)37/h3-11,14H,12-13H2,1-2H3,(H,30,34,37)(H,31,32,33)
InChIKeyMRMKITUVFUPWIK-UHFFFAOYSA-N
MW518.53 g/mol
LogP3.59
Rot. Bonds4

About 3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one

3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one (PubChem CID 58346322) has the molecular formula C29H22N6O4 and a molecular weight of 518.53 g/mol. Its IUPAC name is 3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one
PubChem CID58346322
Molecular FormulaC29H22N6O4
Molecular Weight518.53 g/mol
Exact Mass518.17
IUPAC Name3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one
SMILESCc1cc(C(=O)c2cc(Nc3ccc4c(c3)CC3(C4)C(=O)Nc4ncccc43)ncn2)cc2oc(=O)n(C)c12
InChIInChI=1S/C29H22N6O4/c1-15-8-17(10-22-24(15)35(2)28(38)39-22)25(36)21-11-23(32-14-31-21)33-19-6-5-16-12-29(13-18(16)9-19)20-4-3-7-30-26(20)34-27(29)37/h3-11,14H,12-13H2,1-2H3,(H,30,34,37)(H,31,32,33)
InChIKeyMRMKITUVFUPWIK-UHFFFAOYSA-N
XLogP3.59
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one (CID 58346322) is 3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one is Cc1cc(C(=O)c2cc(Nc3ccc4c(c3)CC3(C4)C(=O)Nc4ncccc43)ncn2)cc2oc(=O)n(C)c12.
What is the InChIKey of 3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one?
The InChIKey is MRMKITUVFUPWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O4/c1-15-8-17(10-22-24(15)35(2)28(38)39-22)25(36)21-11-23(32-14-31-21)33-19-6-5-16-12-29(13-18(16)9-19)20-4-3-7-30-26(20)34-27(29)37/h3-11,14H,12-13H2,1-2H3,(H,30,34,37)(H,31,32,33).
What are the key properties of 3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one?
3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one has a molecular weight of 518.53 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-[6-[(2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl)amino]pyrimidine-4-carbonyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 58346322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).