5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C28H29N9O — CID 155550586

IUPAC5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc(Oc4ccccc4)c23)n1
InChIInChI=1S/C28H29N9O/c1-29-24-18-30-17-23(33-24)22-16-31-26-25(22)27(38-21-6-4-3-5-7-21)35-28(34-26)32-19-8-10-20(11-9-19)37-14-12-36(2)13-15-37/h3-11,16-18H,12-15H2,1-2H3,(H,29,33)(H2,31,32,34,35)
InChIKeyKIQPGNPOPVJIBS-UHFFFAOYSA-N
MW507.60 g/mol
LogP4.74
Rot. Bonds7

About 5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine

5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155550586) has the molecular formula C28H29N9O and a molecular weight of 507.60 g/mol. Its IUPAC name is 5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID155550586
Molecular FormulaC28H29N9O
Molecular Weight507.60 g/mol
Exact Mass507.25
IUPAC Name5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc(Oc4ccccc4)c23)n1
InChIInChI=1S/C28H29N9O/c1-29-24-18-30-17-23(33-24)22-16-31-26-25(22)27(38-21-6-4-3-5-7-21)35-28(34-26)32-19-8-10-20(11-9-19)37-14-12-36(2)13-15-37/h3-11,16-18H,12-15H2,1-2H3,(H,29,33)(H2,31,32,34,35)
InChIKeyKIQPGNPOPVJIBS-UHFFFAOYSA-N
XLogP4.74
TPSA107.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 155550586) is 5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CNc1cncc(-c2c[nH]c3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc(Oc4ccccc4)c23)n1.
What is the InChIKey of 5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is KIQPGNPOPVJIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O/c1-29-24-18-30-17-23(33-24)22-16-31-26-25(22)27(38-21-6-4-3-5-7-21)35-28(34-26)32-19-8-10-20(11-9-19)37-14-12-36(2)13-15-37/h3-11,16-18H,12-15H2,1-2H3,(H,29,33)(H2,31,32,34,35).
What are the key properties of 5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 507.60 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(methylamino)pyrazin-2-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155550586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).