7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C28H29N7O — CID 134578818

IUPAC7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1noc(C)c1-c1cccc(-n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C28H29N7O/c1-19-26(20(2)36-32-19)21-5-4-6-25(17-21)35-12-11-22-18-29-28(31-27(22)35)30-23-7-9-24(10-8-23)34-15-13-33(3)14-16-34/h4-12,17-18H,13-16H2,1-3H3,(H,29,30,31)
InChIKeyGKPAFOOSMRPPAY-UHFFFAOYSA-N
MW479.59 g/mol
LogP5.19
Rot. Bonds5

About 7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 134578818) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID134578818
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1noc(C)c1-c1cccc(-n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C28H29N7O/c1-19-26(20(2)36-32-19)21-5-4-6-25(17-21)35-12-11-22-18-29-28(31-27(22)35)30-23-7-9-24(10-8-23)34-15-13-33(3)14-16-34/h4-12,17-18H,13-16H2,1-3H3,(H,29,30,31)
InChIKeyGKPAFOOSMRPPAY-UHFFFAOYSA-N
XLogP5.19
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
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 7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 134578818) is 7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is Cc1noc(C)c1-c1cccc(-n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1.
What is the InChIKey of 7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is GKPAFOOSMRPPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c1-19-26(20(2)36-32-19)21-5-4-6-25(17-21)35-12-11-22-18-29-28(31-27(22)35)30-23-7-9-24(10-8-23)34-15-13-33(3)14-16-34/h4-12,17-18H,13-16H2,1-3H3,(H,29,30,31).
What are the key properties of 7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 479.59 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 134578818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).