1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one

C29H41F2N9O3 — CID 171749384

About 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one

1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one (PubChem CID 171749384) has the molecular formula C29H41F2N9O3 and a molecular weight of 601.70 g/mol. Its IUPAC name is 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one
• PubChem CID: 171749384
• Molecular Formula: C29H41F2N9O3
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.33
• IUPAC Name: 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one
• SMILES: CCC(=O)N1CCC(CCCC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(C4CCOCC4)n3)CC2)CC1
• InChI: InChI=1S/C29H41F2N9O3/c1-2-22(41)38-10-6-19(7-11-38)4-3-5-23(42)39-12-14-40(15-13-39)29-36-26(20-8-16-43-17-9-20)35-27(37-29)21-18-33-28(32)34-24(21)25(30)31/h18-20,25H,2-17H2,1H3,(H2,32,33,34)
• InChIKey: IRROWGXEMFMLLG-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 143.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one?

The IUPAC name of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one (CID 171749384) is 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one.

What is the SMILES notation for 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one?

The canonical SMILES for 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one is CCC(=O)N1CCC(CCCC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(C4CCOCC4)n3)CC2)CC1.

What is the InChIKey of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one?

The InChIKey is IRROWGXEMFMLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F2N9O3/c1-2-22(41)38-10-6-19(7-11-38)4-3-5-23(42)39-12-14-40(15-13-39)29-36-26(20-8-16-43-17-9-20)35-27(37-29)21-18-33-28(32)34-24(21)25(30)31/h18-20,25H,2-17H2,1H3,(H2,32,33,34).

What are the key properties of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one?

1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one has a molecular weight of 601.70 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(oxan-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(1-propanoylpiperidin-4-yl)butan-1-one is sourced from PubChem (CID 171749384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).