N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide

C24H22N6O3 — CID 146403880

IUPACN-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2ncnc3[nH]c(-c4ccc(C5CNCCO5)cc4)cc23)ccn1
InChIInChI=1S/C24H22N6O3/c1-2-22(31)30-21-11-17(7-8-26-21)33-24-18-12-19(29-23(18)27-14-28-24)15-3-5-16(6-4-15)20-13-25-9-10-32-20/h2-8,11-12,14,20,25H,1,9-10,13H2,(H,26,30,31)(H,27,28,29)
InChIKeyQNERRZRTDYBZLB-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.60
Rot. Bonds6

About N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide

N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide (PubChem CID 146403880) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide
PubChem CID146403880
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC NameN-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Oc2ncnc3[nH]c(-c4ccc(C5CNCCO5)cc4)cc23)ccn1
InChIInChI=1S/C24H22N6O3/c1-2-22(31)30-21-11-17(7-8-26-21)33-24-18-12-19(29-23(18)27-14-28-24)15-3-5-16(6-4-15)20-13-25-9-10-32-20/h2-8,11-12,14,20,25H,1,9-10,13H2,(H,26,30,31)(H,27,28,29)
InChIKeyQNERRZRTDYBZLB-UHFFFAOYSA-N
XLogP3.60
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide (CID 146403880) is N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Oc2ncnc3[nH]c(-c4ccc(C5CNCCO5)cc4)cc23)ccn1.
What is the InChIKey of N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide?
The InChIKey is QNERRZRTDYBZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-2-22(31)30-21-11-17(7-8-26-21)33-24-18-12-19(29-23(18)27-14-28-24)15-3-5-16(6-4-15)20-13-25-9-10-32-20/h2-8,11-12,14,20,25H,1,9-10,13H2,(H,26,30,31)(H,27,28,29).
What are the key properties of N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide?
N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide has a molecular weight of 442.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(4-morpholin-2-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 146403880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).