N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C44H55N9O4 — CID 166109997

IUPACN-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(Oc4ccccc4)c3)ncn2)c(OC)cc1N1CCC(N2CCC(N3CCN(C)CC3)CC2)CC1
InChIInChI=1S/C44H55N9O4/c1-4-44(54)48-37-28-38(41(55-3)29-40(37)52-20-15-33(16-21-52)50-18-13-34(14-19-50)51-24-22-49(2)23-25-51)47-42-30-43(46-31-45-42)53-39(17-26-56-53)32-9-8-12-36(27-32)57-35-10-6-5-7-11-35/h4-12,27-31,33-34,39H,1,13-26H2,2-3H3,(H,48,54)(H,45,46,47)/t39-/m1/s1
InChIKeyVYSQSEBRSPSNER-LDLOPFEMSA-N
MW773.98 g/mol
LogP6.71
Rot. Bonds12

About N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 166109997) has the molecular formula C44H55N9O4 and a molecular weight of 773.98 g/mol. Its IUPAC name is N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID166109997
Molecular FormulaC44H55N9O4
Molecular Weight773.98 g/mol
Exact Mass773.44
IUPAC NameN-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(Oc4ccccc4)c3)ncn2)c(OC)cc1N1CCC(N2CCC(N3CCN(C)CC3)CC2)CC1
InChIInChI=1S/C44H55N9O4/c1-4-44(54)48-37-28-38(41(55-3)29-40(37)52-20-15-33(16-21-52)50-18-13-34(14-19-50)51-24-22-49(2)23-25-51)47-42-30-43(46-31-45-42)53-39(17-26-56-53)32-9-8-12-36(27-32)57-35-10-6-5-7-11-35/h4-12,27-31,33-34,39H,1,13-26H2,2-3H3,(H,48,54)(H,45,46,47)/t39-/m1/s1
InChIKeyVYSQSEBRSPSNER-LDLOPFEMSA-N
XLogP6.71
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.98
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 166109997) is N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(Oc4ccccc4)c3)ncn2)c(OC)cc1N1CCC(N2CCC(N3CCN(C)CC3)CC2)CC1.
What is the InChIKey of N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is VYSQSEBRSPSNER-LDLOPFEMSA-N. The full InChI is InChI=1S/C44H55N9O4/c1-4-44(54)48-37-28-38(41(55-3)29-40(37)52-20-15-33(16-21-52)50-18-13-34(14-19-50)51-24-22-49(2)23-25-51)47-42-30-43(46-31-45-42)53-39(17-26-56-53)32-9-8-12-36(27-32)57-35-10-6-5-7-11-35/h4-12,27-31,33-34,39H,1,13-26H2,2-3H3,(H,48,54)(H,45,46,47)/t39-/m1/s1.
What are the key properties of N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 773.98 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-phenoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166109997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).