N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide

C26H28N6O3S — CID 145437338

IUPACN-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide
SMILESC=C(/C=C\C=C/C)c1nc2occn2c1-c1ccnc(NCCCNS(=O)c2ccc(OC)cc2)n1
InChIInChI=1S/C26H28N6O3S/c1-4-5-6-8-19(2)23-24(32-17-18-35-26(32)31-23)22-13-16-28-25(30-22)27-14-7-15-29-36(33)21-11-9-20(34-3)10-12-21/h4-6,8-13,16-18,29H,2,7,14-15H2,1,3H3,(H,27,28,30)/b5-4-,8-6-
InChIKeySFTOPNPXZFJJEW-NADLECRISA-N
MW504.62 g/mol
LogP4.65
Rot. Bonds12

About N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide

N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide (PubChem CID 145437338) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide.

Molecular Properties

Compound NameN-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide
PubChem CID145437338
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC NameN-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide
SMILESC=C(/C=C\C=C/C)c1nc2occn2c1-c1ccnc(NCCCNS(=O)c2ccc(OC)cc2)n1
InChIInChI=1S/C26H28N6O3S/c1-4-5-6-8-19(2)23-24(32-17-18-35-26(32)31-23)22-13-16-28-25(30-22)27-14-7-15-29-36(33)21-11-9-20(34-3)10-12-21/h4-6,8-13,16-18,29H,2,7,14-15H2,1,3H3,(H,27,28,30)/b5-4-,8-6-
InChIKeySFTOPNPXZFJJEW-NADLECRISA-N
XLogP4.65
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide with MolForge

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Related Compounds

4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-[3-(4-methoxyphenyl)sulfonylpropyl]pyrimidin-2-amine
CID 157126394
4-fluoro-N-[3-[[4-[6-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 138631852
4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 139308300
N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine
CID 138607181
6-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]hexan-1-ol
CID 58541626
2-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethoxy]ethanol
CID 58541744
4-bromo-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 155927058
N-[(4-methoxyphenyl)methyl]-4-(2-methylimidazo[1,2-a]pyrimidin-3-yl)pyrimidin-2-amine
CID 91439875
(2S)-2-hydroxy-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2-methylpropanoic acid
CID 129470512
5-[5-[2-[3-(benzenesulfonyl)propylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol
CID 159024006
(2S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]hexan-1-ol
CID 58541800
4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 145437326

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide?
The IUPAC name of N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide (CID 145437338) is N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide.
What is the SMILES notation for N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide?
The canonical SMILES for N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide is C=C(/C=C\C=C/C)c1nc2occn2c1-c1ccnc(NCCCNS(=O)c2ccc(OC)cc2)n1.
What is the InChIKey of N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide?
The InChIKey is SFTOPNPXZFJJEW-NADLECRISA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-4-5-6-8-19(2)23-24(32-17-18-35-26(32)31-23)22-13-16-28-25(30-22)27-14-7-15-29-36(33)21-11-9-20(34-3)10-12-21/h4-6,8-13,16-18,29H,2,7,14-15H2,1,3H3,(H,27,28,30)/b5-4-,8-6-.
What are the key properties of N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide?
N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide has a molecular weight of 504.62 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfinamide is sourced from PubChem (CID 145437338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).