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

C34H43FN8O3 — CID 175199875

About N-[2-[4-[3-(dimethylamino)pyrrolidin-1-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-[3-(dimethylamino)pyrrolidin-1-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 175199875) has the molecular formula C34H43FN8O3 and a molecular weight of 630.77 g/mol. Its IUPAC name is N-[2-[4-[3-(dimethylamino)pyrrolidin-1-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-[3-(dimethylamino)pyrrolidin-1-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: 175199875
• Molecular Formula: C34H43FN8O3
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.34
• IUPAC Name: N-[2-[4-[3-(dimethylamino)pyrrolidin-1-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(N2CCC(N(C)C)C2)CC1
• InChI: InChI=1S/C34H43FN8O3/c1-5-34(44)39-27-18-28(31(45-4)19-30(27)41-13-9-25(10-14-41)42-15-11-26(21-42)40(2)3)38-32-20-33(37-22-36-32)43-29(12-16-46-43)23-7-6-8-24(35)17-23/h5-8,17-20,22,25-26,29H,1,9-16,21H2,2-4H3,(H,39,44)(H,36,37,38)
• InChIKey: KSKNPCKIGYDUIT-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	4.98
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-[3-(dimethylamino)pyrrolidin-1-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-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 175199875) is N-[2-[4-[3-(dimethylamino)pyrrolidin-1-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-[3-(dimethylamino)pyrrolidin-1-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-[3-(dimethylamino)pyrrolidin-1-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(N2CCC(N(C)C)C2)CC1.

What is the InChIKey of N-[2-[4-[3-(dimethylamino)pyrrolidin-1-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 KSKNPCKIGYDUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN8O3/c1-5-34(44)39-27-18-28(31(45-4)19-30(27)41-13-9-25(10-14-41)42-15-11-26(21-42)40(2)3)38-32-20-33(37-22-36-32)43-29(12-16-46-43)23-7-6-8-24(35)17-23/h5-8,17-20,22,25-26,29H,1,9-16,21H2,2-4H3,(H,39,44)(H,36,37,38).

What are the key properties of N-[2-[4-[3-(dimethylamino)pyrrolidin-1-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-[3-(dimethylamino)pyrrolidin-1-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 630.77 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-(dimethylamino)pyrrolidin-1-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 175199875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).