N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide

C27H30N6O4 — CID 86301992

IUPACN-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)ccc1OCCOC
InChIInChI=1S/C27H30N6O4/c1-3-23(34)31-21-13-17(5-6-22(21)37-12-11-36-2)25-29-10-7-19(33-25)20-14-18-24(32-20)27(16-30-26(18)35)8-4-9-28-15-27/h3,5-7,10,13-14,28,32H,1,4,8-9,11-12,15-16H2,2H3,(H,30,35)(H,31,34)
InChIKeyAMJRNFIFSLJGMQ-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.65
Rot. Bonds8

About N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide

N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide (PubChem CID 86301992) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide
PubChem CID86301992
Molecular FormulaC27H30N6O4
Molecular Weight502.58 g/mol
Exact Mass502.23
IUPAC NameN-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)ccc1OCCOC
InChIInChI=1S/C27H30N6O4/c1-3-23(34)31-21-13-17(5-6-22(21)37-12-11-36-2)25-29-10-7-19(33-25)20-14-18-24(32-20)27(16-30-26(18)35)8-4-9-28-15-27/h3,5-7,10,13-14,28,32H,1,4,8-9,11-12,15-16H2,2H3,(H,30,35)(H,31,34)
InChIKeyAMJRNFIFSLJGMQ-UHFFFAOYSA-N
XLogP2.65
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide (CID 86301992) is N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)ccc1OCCOC.
What is the InChIKey of N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide?
The InChIKey is AMJRNFIFSLJGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-3-23(34)31-21-13-17(5-6-22(21)37-12-11-36-2)25-29-10-7-19(33-25)20-14-18-24(32-20)27(16-30-26(18)35)8-4-9-28-15-27/h3,5-7,10,13-14,28,32H,1,4,8-9,11-12,15-16H2,2H3,(H,30,35)(H,31,34).
What are the key properties of N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide?
N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide has a molecular weight of 502.58 g/mol, XLogP of 2.65, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 86301992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).