N-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

C36H48N8O4 — CID 175203023

IUPACN-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(OC)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C36H48N8O4/c1-6-36(45)40-29-21-30(33(47-5)22-32(29)43-13-10-27(11-14-43)42-17-15-41(16-18-42)25(2)3)39-34-23-35(38-24-37-34)44-31(12-19-48-44)26-8-7-9-28(20-26)46-4/h6-9,20-25,27,31H,1,10-19H2,2-5H3,(H,40,45)(H,37,38,39)
InChIKeyUSFUOMKFRSAPHM-UHFFFAOYSA-N
MW656.83 g/mol
LogP5.24
Rot. Bonds11

About N-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 175203023) has the molecular formula C36H48N8O4 and a molecular weight of 656.83 g/mol. Its IUPAC name is N-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
PubChem CID175203023
Molecular FormulaC36H48N8O4
Molecular Weight656.83 g/mol
Exact Mass656.38
IUPAC NameN-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(OC)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C(C)C)CC2)CC1
InChIInChI=1S/C36H48N8O4/c1-6-36(45)40-29-21-30(33(47-5)22-32(29)43-13-10-27(11-14-43)42-17-15-41(16-18-42)25(2)3)39-34-23-35(38-24-37-34)44-31(12-19-48-44)26-8-7-9-28(20-26)46-4/h6-9,20-25,27,31H,1,10-19H2,2-5H3,(H,40,45)(H,37,38,39)
InChIKeyUSFUOMKFRSAPHM-UHFFFAOYSA-N
XLogP5.24
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 175203023) is N-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3cccc(OC)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C(C)C)CC2)CC1.
What is the InChIKey of N-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is USFUOMKFRSAPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O4/c1-6-36(45)40-29-21-30(33(47-5)22-32(29)43-13-10-27(11-14-43)42-17-15-41(16-18-42)25(2)3)39-34-23-35(38-24-37-34)44-31(12-19-48-44)26-8-7-9-28(20-26)46-4/h6-9,20-25,27,31H,1,10-19H2,2-5H3,(H,40,45)(H,37,38,39).
What are the key properties of N-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?
N-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 656.83 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-5-[[6-[3-(3-methoxyphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175203023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).