4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine

C33H41N7O — CID 149233694

About 4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine

4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine (PubChem CID 149233694) has the molecular formula C33H41N7O and a molecular weight of 551.74 g/mol. Its IUPAC name is 4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine
• PubChem CID: 149233694
• Molecular Formula: C33H41N7O
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.34
• IUPAC Name: 4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine
• SMILES: c1ccc2c(c1)CCN(CC(CNc1cc(-c3ncc4ccn(C5CCCCC5)c4n3)ccn1)N1CCOCC1)C2
• InChI: InChI=1S/C33H41N7O/c1-2-8-29(9-3-1)40-15-12-27-21-36-32(37-33(27)40)26-10-13-34-31(20-26)35-22-30(39-16-18-41-19-17-39)24-38-14-11-25-6-4-5-7-28(25)23-38/h4-7,10,12-13,15,20-21,29-30H,1-3,8-9,11,14,16-19,22-24H2,(H,34,35)
• InChIKey: XKUNNIUTQDLHHH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine?

The IUPAC name of 4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine (CID 149233694) is 4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine.

What is the SMILES notation for 4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine?

The canonical SMILES for 4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine is c1ccc2c(c1)CCN(CC(CNc1cc(-c3ncc4ccn(C5CCCCC5)c4n3)ccn1)N1CCOCC1)C2.

What is the InChIKey of 4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine?

The InChIKey is XKUNNIUTQDLHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O/c1-2-8-29(9-3-1)40-15-12-27-21-36-32(37-33(27)40)26-10-13-34-31(20-26)35-22-30(39-16-18-41-19-17-39)24-38-14-11-25-6-4-5-7-28(25)23-38/h4-7,10,12-13,15,20-21,29-30H,1-3,8-9,11,14,16-19,22-24H2,(H,34,35).

What are the key properties of 4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine?

4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine has a molecular weight of 551.74 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine is sourced from PubChem (CID 149233694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).