2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine

C25H27N5O — CID 126617018

IUPAC2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine
SMILESCOCCNc1ccc2c(c1)CC(CN)(c1cccc(-c3ncnc4[nH]ccc34)c1)C2
InChIInChI=1S/C25H27N5O/c1-31-10-9-27-21-6-5-18-13-25(15-26,14-19(18)12-21)20-4-2-3-17(11-20)23-22-7-8-28-24(22)30-16-29-23/h2-8,11-12,16,27H,9-10,13-15,26H2,1H3,(H,28,29,30)
InChIKeyXNNUDMVHDSAWKS-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.68
Rot. Bonds7

About 2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine

2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine (PubChem CID 126617018) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine.

Molecular Properties

Compound Name2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine
PubChem CID126617018
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine
SMILESCOCCNc1ccc2c(c1)CC(CN)(c1cccc(-c3ncnc4[nH]ccc34)c1)C2
InChIInChI=1S/C25H27N5O/c1-31-10-9-27-21-6-5-18-13-25(15-26,14-19(18)12-21)20-4-2-3-17(11-20)23-22-7-8-28-24(22)30-16-29-23/h2-8,11-12,16,27H,9-10,13-15,26H2,1H3,(H,28,29,30)
InChIKeyXNNUDMVHDSAWKS-UHFFFAOYSA-N
XLogP3.68
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine?
The IUPAC name of 2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine (CID 126617018) is 2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine.
What is the SMILES notation for 2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine?
The canonical SMILES for 2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine is COCCNc1ccc2c(c1)CC(CN)(c1cccc(-c3ncnc4[nH]ccc34)c1)C2.
What is the InChIKey of 2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine?
The InChIKey is XNNUDMVHDSAWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-31-10-9-27-21-6-5-18-13-25(15-26,14-19(18)12-21)20-4-2-3-17(11-20)23-22-7-8-28-24(22)30-16-29-23/h2-8,11-12,16,27H,9-10,13-15,26H2,1H3,(H,28,29,30).
What are the key properties of 2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine?
2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine has a molecular weight of 413.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine is sourced from PubChem (CID 126617018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).