4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C26H29N5 — CID 126616661

IUPAC4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCCNc1nc(-c2cccc(C3(CN)Cc4ccccc4C3)c2)c2cc[nH]c2n1
InChIInChI=1S/C26H29N5/c1-2-3-12-29-25-30-23(22-11-13-28-24(22)31-25)18-9-6-10-21(14-18)26(17-27)15-19-7-4-5-8-20(19)16-26/h4-11,13-14H,2-3,12,15-17,27H2,1H3,(H2,28,29,30,31)
InChIKeyOTTKIQNWUMGIGE-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.83
Rot. Bonds7

About 4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 126616661) has the molecular formula C26H29N5 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID126616661
Molecular FormulaC26H29N5
Molecular Weight411.55 g/mol
Exact Mass411.24
IUPAC Name4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCCCNc1nc(-c2cccc(C3(CN)Cc4ccccc4C3)c2)c2cc[nH]c2n1
InChIInChI=1S/C26H29N5/c1-2-3-12-29-25-30-23(22-11-13-28-24(22)31-25)18-9-6-10-21(14-18)26(17-27)15-19-7-4-5-8-20(19)16-26/h4-11,13-14H,2-3,12,15-17,27H2,1H3,(H2,28,29,30,31)
InChIKeyOTTKIQNWUMGIGE-UHFFFAOYSA-N
XLogP4.83
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 126616661) is 4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CCCCNc1nc(-c2cccc(C3(CN)Cc4ccccc4C3)c2)c2cc[nH]c2n1.
What is the InChIKey of 4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is OTTKIQNWUMGIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5/c1-2-3-12-29-25-30-23(22-11-13-28-24(22)31-25)18-9-6-10-21(14-18)26(17-27)15-19-7-4-5-8-20(19)16-26/h4-11,13-14H,2-3,12,15-17,27H2,1H3,(H2,28,29,30,31).
What are the key properties of 4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 411.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(aminomethyl)-1,3-dihydroinden-2-yl]phenyl]-N-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 126616661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).