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

C42H49FN8O4 — CID 166109990

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

N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(3-fluorophenoxy)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 166109990) has the molecular formula C42H49FN8O4 and a molecular weight of 748.90 g/mol. Its IUPAC name is N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(3-fluorophenoxy)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(3-fluorophenoxy)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 166109990
• Molecular Formula: C42H49FN8O4
• Molecular Weight: 748.90 g/mol
• Exact Mass: 748.39
• IUPAC Name: N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(3-fluorophenoxy)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(Oc4cccc(F)c4)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)CC2)CC1
• InChI: InChI=1S/C42H49FN8O4/c1-3-42(52)47-36-25-37(39(53-2)26-38(36)50-15-12-32(13-16-50)49-19-17-48(18-20-49)31-10-11-31)46-40-27-41(45-28-44-40)51-33(14-21-54-51)22-29-6-4-8-34(23-29)55-35-9-5-7-30(43)24-35/h3-9,23-28,31-33H,1,10-22H2,2H3,(H,47,52)(H,44,45,46)/t33-/m1/s1
• InChIKey: VMWCJIDIIXNJMH-MGBGTMOVSA-N
• XLogP: 6.79
• TPSA: 107.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.90
LogP ≤ 5	6.79
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-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(3-fluorophenoxy)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(3-fluorophenoxy)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 166109990) is N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(3-fluorophenoxy)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-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(3-fluorophenoxy)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(3-fluorophenoxy)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(Oc4cccc(F)c4)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)CC2)CC1.

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

The InChIKey is VMWCJIDIIXNJMH-MGBGTMOVSA-N. The full InChI is InChI=1S/C42H49FN8O4/c1-3-42(52)47-36-25-37(39(53-2)26-38(36)50-15-12-32(13-16-50)49-19-17-48(18-20-49)31-10-11-31)46-40-27-41(45-28-44-40)51-33(14-21-54-51)22-29-6-4-8-34(23-29)55-35-9-5-7-30(43)24-35/h3-9,23-28,31-33H,1,10-22H2,2H3,(H,47,52)(H,44,45,46)/t33-/m1/s1.

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

N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(3-fluorophenoxy)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 748.90 g/mol, XLogP of 6.79, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3S)-3-[[3-(3-fluorophenoxy)phenyl]methyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 166109990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).