4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one

C29H32N8O3 — CID 155587697

IUPAC4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one
SMILESC/N=C/C(=C\N)c1ccc(CNc2cc(-c3cnc4cc(OCCCN5CCOCC5=O)ccn34)ncn2)cc1
InChIInChI=1S/C29H32N8O3/c1-31-17-23(15-30)22-5-3-21(4-6-22)16-32-27-14-25(34-20-35-27)26-18-33-28-13-24(7-9-37(26)28)40-11-2-8-36-10-12-39-19-29(36)38/h3-7,9,13-15,17-18,20H,2,8,10-12,16,19,30H2,1H3,(H,32,34,35)/b23-15+,31-17+
InChIKeyBPQMJLHEKWBIAP-OPVIQENJSA-N
MW540.63 g/mol
LogP3.03
Rot. Bonds11

About 4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one

4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one (PubChem CID 155587697) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is 4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one
PubChem CID155587697
Molecular FormulaC29H32N8O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC Name4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one
SMILESC/N=C/C(=C\N)c1ccc(CNc2cc(-c3cnc4cc(OCCCN5CCOCC5=O)ccn34)ncn2)cc1
InChIInChI=1S/C29H32N8O3/c1-31-17-23(15-30)22-5-3-21(4-6-22)16-32-27-14-25(34-20-35-27)26-18-33-28-13-24(7-9-37(26)28)40-11-2-8-36-10-12-39-19-29(36)38/h3-7,9,13-15,17-18,20H,2,8,10-12,16,19,30H2,1H3,(H,32,34,35)/b23-15+,31-17+
InChIKeyBPQMJLHEKWBIAP-OPVIQENJSA-N
XLogP3.03
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one?
The IUPAC name of 4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one (CID 155587697) is 4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one.
What is the SMILES notation for 4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one?
The canonical SMILES for 4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one is C/N=C/C(=C\N)c1ccc(CNc2cc(-c3cnc4cc(OCCCN5CCOCC5=O)ccn34)ncn2)cc1.
What is the InChIKey of 4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one?
The InChIKey is BPQMJLHEKWBIAP-OPVIQENJSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-31-17-23(15-30)22-5-3-21(4-6-22)16-32-27-14-25(34-20-35-27)26-18-33-28-13-24(7-9-37(26)28)40-11-2-8-36-10-12-39-19-29(36)38/h3-7,9,13-15,17-18,20H,2,8,10-12,16,19,30H2,1H3,(H,32,34,35)/b23-15+,31-17+.
What are the key properties of 4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one?
4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one has a molecular weight of 540.63 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[6-[[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]morpholin-3-one is sourced from PubChem (CID 155587697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).