N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C39H46N8O3 — CID 175196918

About N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 175196918) has the molecular formula C39H46N8O3 and a molecular weight of 674.85 g/mol. Its IUPAC name is N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 175196918
• Molecular Formula: C39H46N8O3
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.37
• IUPAC Name: N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccc4ccccc4c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)CC2)CC1
• InChI: InChI=1S/C39H46N8O3/c1-3-39(48)43-32-23-33(36(49-2)24-35(32)46-15-12-31(13-16-46)45-19-17-44(18-20-45)30-10-11-30)42-37-25-38(41-26-40-37)47-34(14-21-50-47)29-9-8-27-6-4-5-7-28(27)22-29/h3-9,22-26,30-31,34H,1,10-21H2,2H3,(H,43,48)(H,40,41,42)
• InChIKey: OLGLFWIKRUMFDN-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 175196918) is N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccc4ccccc4c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)CC2)CC1.

What is the InChIKey of N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is OLGLFWIKRUMFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N8O3/c1-3-39(48)43-32-23-33(36(49-2)24-35(32)46-15-12-31(13-16-46)45-19-17-44(18-20-45)30-10-11-30)42-37-25-38(41-26-40-37)47-34(14-21-50-47)29-9-8-27-6-4-5-7-28(27)22-29/h3-9,22-26,30-31,34H,1,10-21H2,2H3,(H,43,48)(H,40,41,42).

What are the key properties of N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 674.85 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 175196918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).