N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C39H53N9O3 — CID 155695690

About N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155695690) has the molecular formula C39H53N9O3 and a molecular weight of 695.91 g/mol. Its IUPAC name is N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155695690
• Molecular Formula: C39H53N9O3
• Molecular Weight: 695.91 g/mol
• Exact Mass: 695.43
• IUPAC Name: N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3Cc3cccc(N(C)C)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)[C@H](C)C2)CC1
• InChI: InChI=1S/C39H53N9O3/c1-6-39(49)43-33-22-34(36(50-5)23-35(33)45-15-12-29(13-16-45)46-17-18-47(27(2)25-46)30-10-11-30)42-37-24-38(41-26-40-37)48-32(14-19-51-48)21-28-8-7-9-31(20-28)44(3)4/h6-9,20,22-24,26-27,29-30,32H,1,10-19,21,25H2,2-5H3,(H,43,49)(H,40,41,42)/t27-,32-/m1/s1
• InChIKey: JFLCVPWSPDYXGE-WXGMZPBLSA-N
• XLogP: 5.31
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.91
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155695690) is N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3Cc3cccc(N(C)C)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)[C@H](C)C2)CC1.

What is the InChIKey of N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is JFLCVPWSPDYXGE-WXGMZPBLSA-N. The full InChI is InChI=1S/C39H53N9O3/c1-6-39(49)43-33-22-34(36(50-5)23-35(33)45-15-12-29(13-16-45)46-17-18-47(27(2)25-46)30-10-11-30)42-37-24-38(41-26-40-37)48-32(14-19-51-48)21-28-8-7-9-31(20-28)44(3)4/h6-9,20,22-24,26-27,29-30,32H,1,10-19,21,25H2,2-5H3,(H,43,49)(H,40,41,42)/t27-,32-/m1/s1.

What are the key properties of N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 695.91 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(3R)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(dimethylamino)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155695690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).