(3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide

C28H30N6O — CID 126616802

About (3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide

(3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide (PubChem CID 126616802) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is (3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide
• PubChem CID: 126616802
• Molecular Formula: C28H30N6O
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.25
• IUPAC Name: (3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide
• SMILES: NCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(CN3CC[C@H](C(N)=O)C3)cc2C1
• InChI: InChI=1S/C28H30N6O/c29-16-28(23-3-1-2-19(11-23)25-24-6-8-31-27(24)33-17-32-25)12-20-5-4-18(10-22(20)13-28)14-34-9-7-21(15-34)26(30)35/h1-6,8,10-11,17,21H,7,9,12-16,29H2,(H2,30,35)(H,31,32,33)/t21-,28?/m0/s1
• InChIKey: XXFPJRQVCHAZQC-QDLLFRBVSA-N
• XLogP: 2.93
• TPSA: 113.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide (CID 126616802) is (3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide is NCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(CN3CC[C@H](C(N)=O)C3)cc2C1.

What is the InChIKey of (3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide?

The InChIKey is XXFPJRQVCHAZQC-QDLLFRBVSA-N. The full InChI is InChI=1S/C28H30N6O/c29-16-28(23-3-1-2-19(11-23)25-24-6-8-31-27(24)33-17-32-25)12-20-5-4-18(10-22(20)13-28)14-34-9-7-21(15-34)26(30)35/h1-6,8,10-11,17,21H,7,9,12-16,29H2,(H2,30,35)(H,31,32,33)/t21-,28?/m0/s1.

What are the key properties of (3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide?

(3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 126616802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).