N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C34H42FN7O4 — CID 175196697

About N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 175196697) has the molecular formula C34H42FN7O4 and a molecular weight of 631.75 g/mol. Its IUPAC name is N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 175196697
• Molecular Formula: C34H42FN7O4
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.33
• IUPAC Name: N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(F)c3)ncn2)c(OC)cc1N1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1
• InChI: InChI=1S/C34H42FN7O4/c1-5-34(43)39-27-16-28(31(44-4)17-30(27)40-12-9-26(10-13-40)41-19-22(2)46-23(3)20-41)38-32-18-33(37-21-36-32)42-29(11-14-45-42)24-7-6-8-25(35)15-24/h5-8,15-18,21-23,26,29H,1,9-14,19-20H2,2-4H3,(H,39,43)(H,36,37,38)/t22-,23+,29?
• InChIKey: JODAUBDAIHKKQD-QBDSHZSTSA-N
• XLogP: 5.45
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	5.45
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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 175196697) is N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(F)c3)ncn2)c(OC)cc1N1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1.

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

The InChIKey is JODAUBDAIHKKQD-QBDSHZSTSA-N. The full InChI is InChI=1S/C34H42FN7O4/c1-5-34(43)39-27-16-28(31(44-4)17-30(27)40-12-9-26(10-13-40)41-19-22(2)46-23(3)20-41)38-32-18-33(37-21-36-32)42-29(11-14-45-42)24-7-6-8-25(35)15-24/h5-8,15-18,21-23,26,29H,1,9-14,19-20H2,2-4H3,(H,39,43)(H,36,37,38)/t22-,23+,29?.

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

N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 631.75 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 175196697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).