[(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone

C38H45N7O4 — CID 51036839

About [(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone

[(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 51036839) has the molecular formula C38H45N7O4 and a molecular weight of 663.82 g/mol. Its IUPAC name is [(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
• PubChem CID: 51036839
• Molecular Formula: C38H45N7O4
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.35
• IUPAC Name: [(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
• SMILES: O=C(C1CCOCC1)N1CC[C@H](CNc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)C6CCOCC6)[nH]5)ccc4c3)cn2)C1
• InChI: InChI=1S/C38H45N7O4/c46-36(26-8-14-48-15-9-26)44-13-7-25(24-44)20-40-38-41-21-32(22-42-38)30-4-3-29-19-31(6-5-28(29)18-30)33-23-39-35(43-33)34-2-1-12-45(34)37(47)27-10-16-49-17-11-27/h3-6,18-19,21-23,25-27,34H,1-2,7-17,20,24H2,(H,39,43)(H,40,41,42)/t25-,34+/m1/s1
• InChIKey: PHRBVQYYBDPUAG-GZGVDWRWSA-N
• XLogP: 5.46
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?

The IUPAC name of [(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 51036839) is [(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

What is the SMILES notation for [(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?

The canonical SMILES for [(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC[C@H](CNc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)C6CCOCC6)[nH]5)ccc4c3)cn2)C1.

What is the InChIKey of [(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?

The InChIKey is PHRBVQYYBDPUAG-GZGVDWRWSA-N. The full InChI is InChI=1S/C38H45N7O4/c46-36(26-8-14-48-15-9-26)44-13-7-25(24-44)20-40-38-41-21-32(22-42-38)30-4-3-29-19-31(6-5-28(29)18-30)33-23-39-35(43-33)34-2-1-12-45(34)37(47)27-10-16-49-17-11-27/h3-6,18-19,21-23,25-27,34H,1-2,7-17,20,24H2,(H,39,43)(H,40,41,42)/t25-,34+/m1/s1.

What are the key properties of [(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?

[(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 663.82 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 51036839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).