(Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide

C27H31FN10O4 — CID 165130801

IUPAC(Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide
SMILESCOc1ccc(-n2cnnn2)c(CNC(=O)/C(N)=C/N(N)Cc2cn3cc(C4CC4)cc(C(O)C4COC4)c3n2)c1F
InChIInChI=1S/C27H31FN10O4/c1-41-23-5-4-22(38-14-32-34-35-38)20(24(23)28)7-31-27(40)21(29)11-37(30)10-18-9-36-8-16(15-2-3-15)6-19(26(36)33-18)25(39)17-12-42-13-17/h4-6,8-9,11,14-15,17,25,39H,2-3,7,10,12-13,29-30H2,1H3,(H,31,40)/b21-11-
InChIKeyKAFVOTNDXICXKJ-NHDPSOOVSA-N
MW578.61 g/mol
LogP0.81
Rot. Bonds11

About (Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide

(Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 165130801) has the molecular formula C27H31FN10O4 and a molecular weight of 578.61 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID165130801
Molecular FormulaC27H31FN10O4
Molecular Weight578.61 g/mol
Exact Mass578.25
IUPAC Name(Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide
SMILESCOc1ccc(-n2cnnn2)c(CNC(=O)/C(N)=C/N(N)Cc2cn3cc(C4CC4)cc(C(O)C4COC4)c3n2)c1F
InChIInChI=1S/C27H31FN10O4/c1-41-23-5-4-22(38-14-32-34-35-38)20(24(23)28)7-31-27(40)21(29)11-37(30)10-18-9-36-8-16(15-2-3-15)6-19(26(36)33-18)25(39)17-12-42-13-17/h4-6,8-9,11,14-15,17,25,39H,2-3,7,10,12-13,29-30H2,1H3,(H,31,40)/b21-11-
InChIKeyKAFVOTNDXICXKJ-NHDPSOOVSA-N
XLogP0.81
TPSA183.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide with MolForge

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Related Compounds

3-[2-[[amino-[(Z)-2-amino-3-[(6-cyano-2-fluoro-3-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]propanoic acid
CID 156708649
(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(6-bromo-2-fluoro-3-methoxyphenyl)methyl]prop-2-enamide
CID 156708594
(Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide
CID 175621254
1-[1-[[6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-3-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]propan-1-one
CID 157349002
(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(5-cyano-3-fluoro-2-methoxy-4-pyridinyl)methyl]prop-2-enamide
CID 156708832
(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[(4-carbamimidoyl-2,6-dimethylphenyl)methyl]prop-2-enamide
CID 175621974
N-[6-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]pyrimidin-4-yl]-2-[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]acetamide
CID 165130862
N-[[6-(4-chlorotriazol-1-yl)-2-fluoro-3-methoxyphenyl]methyl]-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylimino]-2-hydrazinylidenepropanamide
CID 175621112
(Z)-2-amino-3-[[6-cyclopropyl-8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methylamino]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]prop-2-enamide
CID 165130925
3-[2-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]-2,2-dimethylpropanoic acid;N-[[6-[diazenyl(methanimidoyl)amino]-2-fluoro-3-methoxyphenyl]methyl]formamide
CID 165130829
1-[(1-ethenyl-2-ethylimidazol-4-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]triazole-4-carboxamide
CID 175623402
(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide
CID 175622217

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide (CID 165130801) is (Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide is COc1ccc(-n2cnnn2)c(CNC(=O)/C(N)=C/N(N)Cc2cn3cc(C4CC4)cc(C(O)C4COC4)c3n2)c1F.
What is the InChIKey of (Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is KAFVOTNDXICXKJ-NHDPSOOVSA-N. The full InChI is InChI=1S/C27H31FN10O4/c1-41-23-5-4-22(38-14-32-34-35-38)20(24(23)28)7-31-27(40)21(29)11-37(30)10-18-9-36-8-16(15-2-3-15)6-19(26(36)33-18)25(39)17-12-42-13-17/h4-6,8-9,11,14-15,17,25,39H,2-3,7,10,12-13,29-30H2,1H3,(H,31,40)/b21-11-.
What are the key properties of (Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide?
(Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 578.61 g/mol, XLogP of 0.81, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[amino-[[6-cyclopropyl-8-[hydroxy(oxetan-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 165130801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).