N-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide

C23H23N5O4 — CID 86300017

IUPACN-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)ccc1OCCOC
InChIInChI=1S/C23H23N5O4/c1-3-21(29)27-19-12-14(4-5-20(19)32-11-10-31-2)22-24-8-7-17(28-22)18-13-15-16(26-18)6-9-25-23(15)30/h3-5,7-8,12-13,26H,1,6,9-11H2,2H3,(H,25,30)(H,27,29)
InChIKeySKFOIXNAPUYXAM-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.57
Rot. Bonds8

About N-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide

N-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide (PubChem CID 86300017) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide
PubChem CID86300017
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC NameN-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)ccc1OCCOC
InChIInChI=1S/C23H23N5O4/c1-3-21(29)27-19-12-14(4-5-20(19)32-11-10-31-2)22-24-8-7-17(28-22)18-13-15-16(26-18)6-9-25-23(15)30/h3-5,7-8,12-13,26H,1,6,9-11H2,2H3,(H,25,30)(H,27,29)
InChIKeySKFOIXNAPUYXAM-UHFFFAOYSA-N
XLogP2.57
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide (CID 86300017) is N-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)ccc1OCCOC.
What is the InChIKey of N-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide?
The InChIKey is SKFOIXNAPUYXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-3-21(29)27-19-12-14(4-5-20(19)32-11-10-31-2)22-24-8-7-17(28-22)18-13-15-16(26-18)6-9-25-23(15)30/h3-5,7-8,12-13,26H,1,6,9-11H2,2H3,(H,25,30)(H,27,29).
What are the key properties of N-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide?
N-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide has a molecular weight of 433.47 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-5-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 86300017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).