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

C40H49N9O4 — CID 166110140

IUPACN-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(-c4c(C)noc4C)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)CC2)CC1
InChIInChI=1S/C40H49N9O4/c1-5-39(50)44-32-22-33(36(51-4)23-35(32)48-14-11-31(12-15-48)47-18-16-46(17-19-47)30-9-10-30)43-37-24-38(42-25-41-37)49-34(13-20-52-49)28-7-6-8-29(21-28)40-26(2)45-53-27(40)3/h5-8,21-25,30-31,34H,1,9-20H2,2-4H3,(H,44,50)(H,41,42,43)
InChIKeySSUJGSPGTASGFG-UHFFFAOYSA-N
MW719.89 g/mol
LogP6.26
Rot. Bonds11

About N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-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-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 166110140) has the molecular formula C40H49N9O4 and a molecular weight of 719.89 g/mol. Its IUPAC name is N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID166110140
Molecular FormulaC40H49N9O4
Molecular Weight719.89 g/mol
Exact Mass719.39
IUPAC NameN-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(-c4c(C)noc4C)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C3CC3)CC2)CC1
InChIInChI=1S/C40H49N9O4/c1-5-39(50)44-32-22-33(36(51-4)23-35(32)48-14-11-31(12-15-48)47-18-16-46(17-19-47)30-9-10-30)43-37-24-38(42-25-41-37)49-34(13-20-52-49)28-7-6-8-29(21-28)40-26(2)45-53-27(40)3/h5-8,21-25,30-31,34H,1,9-20H2,2-4H3,(H,44,50)(H,41,42,43)
InChIKeySSUJGSPGTASGFG-UHFFFAOYSA-N
XLogP6.26
TPSA124.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-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-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 166110140) is N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-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-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-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-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(-c4c(C)noc4C)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-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is SSUJGSPGTASGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N9O4/c1-5-39(50)44-32-22-33(36(51-4)23-35(32)48-14-11-31(12-15-48)47-18-16-46(17-19-47)30-9-10-30)43-37-24-38(42-25-41-37)49-34(13-20-52-49)28-7-6-8-29(21-28)40-26(2)45-53-27(40)3/h5-8,21-25,30-31,34H,1,9-20H2,2-4H3,(H,44,50)(H,41,42,43).
What are the key properties of N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-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-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 719.89 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 166110140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).