(2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide

C25H34N10O2 — CID 90168661

About (2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide

(2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide (PubChem CID 90168661) has the molecular formula C25H34N10O2 and a molecular weight of 506.62 g/mol. Its IUPAC name is (2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide
• PubChem CID: 90168661
• Molecular Formula: C25H34N10O2
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.29
• IUPAC Name: (2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide
• SMILES: CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3C[C@H](C(=O)NCCN(C)C)N(C(=O)C4CC4)C3)ncnc21
• InChI: InChI=1S/C25H34N10O2/c1-5-34-22(17-11-27-15(2)28-12-17)32-20-21(29-14-30-23(20)34)31-18-10-19(24(36)26-8-9-33(3)4)35(13-18)25(37)16-6-7-16/h11-12,14,16,18-19H,5-10,13H2,1-4H3,(H,26,36)(H,29,30,31)/t18-,19+/m0/s1
• InChIKey: KJDXILHSCKIVJO-RBUKOAKNSA-N
• XLogP: 1.08
• TPSA: 134.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide (CID 90168661) is (2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3C[C@H](C(=O)NCCN(C)C)N(C(=O)C4CC4)C3)ncnc21.

What is the InChIKey of (2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide?

The InChIKey is KJDXILHSCKIVJO-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H34N10O2/c1-5-34-22(17-11-27-15(2)28-12-17)32-20-21(29-14-30-23(20)34)31-18-10-19(24(36)26-8-9-33(3)4)35(13-18)25(37)16-6-7-16/h11-12,14,16,18-19H,5-10,13H2,1-4H3,(H,26,36)(H,29,30,31)/t18-,19+/m0/s1.

What are the key properties of (2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide?

(2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide has a molecular weight of 506.62 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-(cyclopropanecarbonyl)-N-[2-(dimethylamino)ethyl]-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90168661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).