2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C24H24N4O — CID 161470708

IUPAC2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1cc(-c2nc(N)c3[nH]ccc3n2)ccc1Oc1cccc(/C=C/C(C)C)c1
InChIInChI=1S/C24H24N4O/c1-15(2)7-8-17-5-4-6-19(14-17)29-21-10-9-18(13-16(21)3)24-27-20-11-12-26-22(20)23(25)28-24/h4-15,26H,1-3H3,(H2,25,27,28)/b8-7+
InChIKeyBUDQFQDEKKHQSC-BQYQJAHWSA-N
MW384.48 g/mol
LogP5.98
Rot. Bonds5

About 2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 161470708) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID161470708
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1cc(-c2nc(N)c3[nH]ccc3n2)ccc1Oc1cccc(/C=C/C(C)C)c1
InChIInChI=1S/C24H24N4O/c1-15(2)7-8-17-5-4-6-19(14-17)29-21-10-9-18(13-16(21)3)24-27-20-11-12-26-22(20)23(25)28-24/h4-15,26H,1-3H3,(H2,25,27,28)/b8-7+
InChIKeyBUDQFQDEKKHQSC-BQYQJAHWSA-N
XLogP5.98
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 161470708) is 2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is Cc1cc(-c2nc(N)c3[nH]ccc3n2)ccc1Oc1cccc(/C=C/C(C)C)c1.
What is the InChIKey of 2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is BUDQFQDEKKHQSC-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H24N4O/c1-15(2)7-8-17-5-4-6-19(14-17)29-21-10-9-18(13-16(21)3)24-27-20-11-12-26-22(20)23(25)28-24/h4-15,26H,1-3H3,(H2,25,27,28)/b8-7+.
What are the key properties of 2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 384.48 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[3-[(E)-3-methylbut-1-enyl]phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 161470708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).