[5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine

C27H23N5 — CID 126616462

IUPAC[5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
SMILESNCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(-c3cccnc3)cc2C1
InChIInChI=1S/C27H23N5/c28-16-27(13-20-7-6-18(11-22(20)14-27)21-4-2-9-29-15-21)23-5-1-3-19(12-23)25-24-8-10-30-26(24)32-17-31-25/h1-12,15,17H,13-14,16,28H2,(H,30,31,32)
InChIKeyWLKQMGBHXOCTLR-UHFFFAOYSA-N
MW417.52 g/mol
LogP4.68
Rot. Bonds4

About [5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine

[5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine (PubChem CID 126616462) has the molecular formula C27H23N5 and a molecular weight of 417.52 g/mol. Its IUPAC name is [5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine.

Molecular Properties

Compound Name[5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
PubChem CID126616462
Molecular FormulaC27H23N5
Molecular Weight417.52 g/mol
Exact Mass417.20
IUPAC Name[5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
SMILESNCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(-c3cccnc3)cc2C1
InChIInChI=1S/C27H23N5/c28-16-27(13-20-7-6-18(11-22(20)14-27)21-4-2-9-29-15-21)23-5-1-3-19(12-23)25-24-8-10-30-26(24)32-17-31-25/h1-12,15,17H,13-14,16,28H2,(H,30,31,32)
InChIKeyWLKQMGBHXOCTLR-UHFFFAOYSA-N
XLogP4.68
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The IUPAC name of [5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine (CID 126616462) is [5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine.
What is the SMILES notation for [5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The canonical SMILES for [5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine is NCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(-c3cccnc3)cc2C1.
What is the InChIKey of [5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The InChIKey is WLKQMGBHXOCTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5/c28-16-27(13-20-7-6-18(11-22(20)14-27)21-4-2-9-29-15-21)23-5-1-3-19(12-23)25-24-8-10-30-26(24)32-17-31-25/h1-12,15,17H,13-14,16,28H2,(H,30,31,32).
What are the key properties of [5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
[5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine has a molecular weight of 417.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-pyridin-3-yl-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine is sourced from PubChem (CID 126616462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).