1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione

C30H44F2N12O3 — CID 177044260

About 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione

1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 177044260) has the molecular formula C30H44F2N12O3 and a molecular weight of 658.76 g/mol. Its IUPAC name is 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione
• PubChem CID: 177044260
• Molecular Formula: C30H44F2N12O3
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.36
• IUPAC Name: 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CCC(=O)N4CCN(CCC5CCNC5)CC4)CC3)n2)c(C(F)F)n1
• InChI: InChI=1S/C30H44F2N12O3/c31-26(32)25-22(20-35-28(33)36-25)27-37-29(39-30(38-27)44-15-17-47-18-16-44)43-13-11-42(12-14-43)24(46)2-1-23(45)41-9-7-40(8-10-41)6-4-21-3-5-34-19-21/h20-21,26,34H,1-19H2,(H2,33,35,36)
• InChIKey: AUYGADLQMFRQOS-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 162.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione?

The IUPAC name of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione (CID 177044260) is 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione.

What is the SMILES notation for 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione?

The canonical SMILES for 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CCC(=O)N4CCN(CCC5CCNC5)CC4)CC3)n2)c(C(F)F)n1.

What is the InChIKey of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione?

The InChIKey is AUYGADLQMFRQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2N12O3/c31-26(32)25-22(20-35-28(33)36-25)27-37-29(39-30(38-27)44-15-17-47-18-16-44)43-13-11-42(12-14-43)24(46)2-1-23(45)41-9-7-40(8-10-41)6-4-21-3-5-34-19-21/h20-21,26,34H,1-19H2,(H2,33,35,36).

What are the key properties of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione?

1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 658.76 g/mol, XLogP of 0.26, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-(2-pyrrolidin-3-ylethyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 177044260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).