1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione

C27H28ClN9O4 — CID 129249157

About 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione

1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione (PubChem CID 129249157) has the molecular formula C27H28ClN9O4 and a molecular weight of 578.03 g/mol. Its IUPAC name is 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione
• PubChem CID: 129249157
• Molecular Formula: C27H28ClN9O4
• Molecular Weight: 578.03 g/mol
• Exact Mass: 577.20
• IUPAC Name: 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione
• SMILES: Cn1c(Nc2ccnc(CCC(=O)N3CCOCC3)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
• InChI: InChI=1S/C27H28ClN9O4/c1-34-23-24(35(2)27(40)37(25(23)39)15-16-14-17-18(28)4-3-5-19(17)30-16)33-26(34)32-21-8-9-29-20(31-21)6-7-22(38)36-10-12-41-13-11-36/h3-5,8-9,14,30H,6-7,10-13,15H2,1-2H3,(H,29,31,32,33)
• InChIKey: PMMGFILRYTUNLC-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 144.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.03
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione?

The IUPAC name of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione (CID 129249157) is 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione.

What is the SMILES notation for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione?

The canonical SMILES for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione is Cn1c(Nc2ccnc(CCC(=O)N3CCOCC3)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.

What is the InChIKey of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione?

The InChIKey is PMMGFILRYTUNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN9O4/c1-34-23-24(35(2)27(40)37(25(23)39)15-16-14-17-18(28)4-3-5-19(17)30-16)33-26(34)32-21-8-9-29-20(31-21)6-7-22(38)36-10-12-41-13-11-36/h3-5,8-9,14,30H,6-7,10-13,15H2,1-2H3,(H,29,31,32,33).

What are the key properties of 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione?

1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione has a molecular weight of 578.03 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[[2-(3-morpholin-4-yl-3-oxopropyl)pyrimidin-4-yl]amino]purine-2,6-dione is sourced from PubChem (CID 129249157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).