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

C39H46N8O3 — CID 155696272

About N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-naphthalen-1-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-[(3R)-3-naphthalen-1-yl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 155696272) 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-[(3R)-3-naphthalen-1-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-[(3R)-3-naphthalen-1-yl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 155696272
• 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-[(3R)-3-naphthalen-1-yl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc4ccccc34)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)46-16-13-29(14-17-46)45-20-18-44(19-21-45)28-11-12-28)42-37-25-38(41-26-40-37)47-34(15-22-50-47)31-10-6-8-27-7-4-5-9-30(27)31/h3-10,23-26,28-29,34H,1,11-22H2,2H3,(H,43,48)(H,40,41,42)/t34-/m1/s1
• InChIKey: ZIFKUWGNJKBNHY-UUWRZZSWSA-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-[(3R)-3-naphthalen-1-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-[(3R)-3-naphthalen-1-yl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 155696272) is N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-naphthalen-1-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-[(3R)-3-naphthalen-1-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-[(3R)-3-naphthalen-1-yl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc4ccccc34)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-[(3R)-3-naphthalen-1-yl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is ZIFKUWGNJKBNHY-UUWRZZSWSA-N. The full InChI is InChI=1S/C39H46N8O3/c1-3-39(48)43-32-23-33(36(49-2)24-35(32)46-16-13-29(14-17-46)45-20-18-44(19-21-45)28-11-12-28)42-37-25-38(41-26-40-37)47-34(15-22-50-47)31-10-6-8-27-7-4-5-9-30(27)31/h3-10,23-26,28-29,34H,1,11-22H2,2H3,(H,43,48)(H,40,41,42)/t34-/m1/s1.

What are the key properties of N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-naphthalen-1-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-[(3R)-3-naphthalen-1-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-[(3R)-3-naphthalen-1-yl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155696272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).