methyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate

C25H30N6O3 — CID 145187441

IUPACmethyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate
SMILESC=CC(=O)Nc1cccc(-n2cc(NC(=C/CC)/C(=N/C)OC)c3ncn(C(C)C)c3c2=O)c1
InChIInChI=1S/C25H30N6O3/c1-7-10-19(24(26-5)34-6)29-20-14-30(18-12-9-11-17(13-18)28-21(32)8-2)25(33)23-22(20)27-15-31(23)16(3)4/h8-16,29H,2,7H2,1,3-6H3,(H,28,32)/b19-10+,26-24-
InChIKeyAZNNPHVMGWOUDI-RIYSMBBASA-N
MW462.55 g/mol
LogP4.27
Rot. Bonds8

About methyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate

methyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate (PubChem CID 145187441) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate.

Molecular Properties

Compound Namemethyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate
PubChem CID145187441
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Namemethyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate
SMILESC=CC(=O)Nc1cccc(-n2cc(NC(=C/CC)/C(=N/C)OC)c3ncn(C(C)C)c3c2=O)c1
InChIInChI=1S/C25H30N6O3/c1-7-10-19(24(26-5)34-6)29-20-14-30(18-12-9-11-17(13-18)28-21(32)8-2)25(33)23-22(20)27-15-31(23)16(3)4/h8-16,29H,2,7H2,1,3-6H3,(H,28,32)/b19-10+,26-24-
InChIKeyAZNNPHVMGWOUDI-RIYSMBBASA-N
XLogP4.27
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[3-(1-bicyclo[1.1.1]pentanyl)-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]prop-2-enamide;5-[3-(buta-1,3-dien-2-ylamino)phenyl]-3-ethyl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one;5-[3-(buta-1,3-dien-2-ylamino)phenyl]-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-4-one;5-[3-(buta-1,3-dien-2-ylamino)phenyl]-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one;5-[3-(buta-1,3-dien-2-ylamino)phenyl]-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-4-one
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N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide
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N-[3-[5-(hydroxymethyl)benzimidazol-1-yl]phenyl]prop-2-enamide
CID 141389788
N-[3-(3-methoxyphenyl)benzimidazol-5-yl]prop-2-enamide
CID 11437815
N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-(3-methylphenyl)-2-(4-oxo-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 53131727
N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118421241
N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319
N-[3-[6-benzyl-2-[(3-chloro-1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
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N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate?
The IUPAC name of methyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate (CID 145187441) is methyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate.
What is the SMILES notation for methyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate?
The canonical SMILES for methyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate is C=CC(=O)Nc1cccc(-n2cc(NC(=C/CC)/C(=N/C)OC)c3ncn(C(C)C)c3c2=O)c1.
What is the InChIKey of methyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate?
The InChIKey is AZNNPHVMGWOUDI-RIYSMBBASA-N. The full InChI is InChI=1S/C25H30N6O3/c1-7-10-19(24(26-5)34-6)29-20-14-30(18-12-9-11-17(13-18)28-21(32)8-2)25(33)23-22(20)27-15-31(23)16(3)4/h8-16,29H,2,7H2,1,3-6H3,(H,28,32)/b19-10+,26-24-.
What are the key properties of methyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate?
methyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate has a molecular weight of 462.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-N-methyl-2-[[4-oxo-3-propan-2-yl-5-[3-(prop-2-enoylamino)phenyl]imidazo[4,5-c]pyridin-7-yl]amino]pent-2-enimidate is sourced from PubChem (CID 145187441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).