4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine

C32H40F2N8O2 — CID 171548785

About 4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine

4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine (PubChem CID 171548785) has the molecular formula C32H40F2N8O2 and a molecular weight of 606.72 g/mol. Its IUPAC name is 4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine.

Molecular Properties

• Compound Name: 4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine
• PubChem CID: 171548785
• Molecular Formula: C32H40F2N8O2
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.32
• IUPAC Name: 4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C4CC4)CC3)CC2)c(N)cc1Nc1cc(N2OCC[C@@H]2c2cc(F)cc(F)c2)ncn1
• InChI: InChI=1S/C32H40F2N8O2/c1-43-30-18-29(41-7-4-25(5-8-41)40-11-9-39(10-12-40)24-2-3-24)26(35)17-27(30)38-31-19-32(37-20-36-31)42-28(6-13-44-42)21-14-22(33)16-23(34)15-21/h14-20,24-25,28H,2-13,35H2,1H3,(H,36,37,38)/t28-/m1/s1
• InChIKey: ASUGENZLRNGZJI-MUUNZHRXSA-N
• XLogP: 4.72
• TPSA: 95.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine?

The IUPAC name of 4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine (CID 171548785) is 4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine.

What is the SMILES notation for 4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine?

The canonical SMILES for 4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine is COc1cc(N2CCC(N3CCN(C4CC4)CC3)CC2)c(N)cc1Nc1cc(N2OCC[C@@H]2c2cc(F)cc(F)c2)ncn1.

What is the InChIKey of 4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine?

The InChIKey is ASUGENZLRNGZJI-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H40F2N8O2/c1-43-30-18-29(41-7-4-25(5-8-41)40-11-9-39(10-12-40)24-2-3-24)26(35)17-27(30)38-31-19-32(37-20-36-31)42-28(6-13-44-42)21-14-22(33)16-23(34)15-21/h14-20,24-25,28H,2-13,35H2,1H3,(H,36,37,38)/t28-/m1/s1.

What are the key properties of 4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine?

4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine has a molecular weight of 606.72 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-N-[6-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]-6-methoxybenzene-1,3-diamine is sourced from PubChem (CID 171548785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).