5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C28H27N7O2 — CID 155543350

IUPAC5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCNc1cccc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)n1
InChIInChI=1S/C28H27N7O2/c1-29-24-9-5-8-23(32-24)22-18-30-26-25(22)27(37-21-6-3-2-4-7-21)34-28(33-26)31-19-10-12-20(13-11-19)35-14-16-36-17-15-35/h2-13,18H,14-17H2,1H3,(H,29,32)(H2,30,31,33,34)
InChIKeyQNIIEQKQSNMWMP-UHFFFAOYSA-N
MW493.57 g/mol
LogP5.43
Rot. Bonds7

About 5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155543350) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID155543350
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCNc1cccc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)n1
InChIInChI=1S/C28H27N7O2/c1-29-24-9-5-8-23(32-24)22-18-30-26-25(22)27(37-21-6-3-2-4-7-21)34-28(33-26)31-19-10-12-20(13-11-19)35-14-16-36-17-15-35/h2-13,18H,14-17H2,1H3,(H,29,32)(H2,30,31,33,34)
InChIKeyQNIIEQKQSNMWMP-UHFFFAOYSA-N
XLogP5.43
TPSA100.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 155543350) is 5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CNc1cccc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)n1.
What is the InChIKey of 5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is QNIIEQKQSNMWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-29-24-9-5-8-23(32-24)22-18-30-26-25(22)27(37-21-6-3-2-4-7-21)34-28(33-26)31-19-10-12-20(13-11-19)35-14-16-36-17-15-35/h2-13,18H,14-17H2,1H3,(H,29,32)(H2,30,31,33,34).
What are the key properties of 5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 493.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(methylamino)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155543350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).