(Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide

C20H24ClFN8O — CID 175626519

IUPAC(Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide
SMILESC=CN1C=CC=CC1NCCN(N)/C=C(\N)C(=O)NCc1ncn2ccc(Cl)c(F)c12
InChIInChI=1S/C20H24ClFN8O/c1-2-28-8-4-3-5-17(28)25-7-10-30(24)12-15(23)20(31)26-11-16-19-18(22)14(21)6-9-29(19)13-27-16/h2-6,8-9,12-13,17,25H,1,7,10-11,23-24H2,(H,26,31)/b15-12-
InChIKeyXGDVTGZEACZBSF-QINSGFPZSA-N
MW446.92 g/mol
LogP1.16
Rot. Bonds9

About (Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide

(Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide (PubChem CID 175626519) has the molecular formula C20H24ClFN8O and a molecular weight of 446.92 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide
PubChem CID175626519
Molecular FormulaC20H24ClFN8O
Molecular Weight446.92 g/mol
Exact Mass446.17
IUPAC Name(Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide
SMILESC=CN1C=CC=CC1NCCN(N)/C=C(\N)C(=O)NCc1ncn2ccc(Cl)c(F)c12
InChIInChI=1S/C20H24ClFN8O/c1-2-28-8-4-3-5-17(28)25-7-10-30(24)12-15(23)20(31)26-11-16-19-18(22)14(21)6-9-29(19)13-27-16/h2-6,8-9,12-13,17,25H,1,7,10-11,23-24H2,(H,26,31)/b15-12-
InChIKeyXGDVTGZEACZBSF-QINSGFPZSA-N
XLogP1.16
TPSA116.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide (CID 175626519) is (Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide is C=CN1C=CC=CC1NCCN(N)/C=C(\N)C(=O)NCc1ncn2ccc(Cl)c(F)c12.
What is the InChIKey of (Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide?
The InChIKey is XGDVTGZEACZBSF-QINSGFPZSA-N. The full InChI is InChI=1S/C20H24ClFN8O/c1-2-28-8-4-3-5-17(28)25-7-10-30(24)12-15(23)20(31)26-11-16-19-18(22)14(21)6-9-29(19)13-27-16/h2-6,8-9,12-13,17,25H,1,7,10-11,23-24H2,(H,26,31)/b15-12-.
What are the key properties of (Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide?
(Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide has a molecular weight of 446.92 g/mol, XLogP of 1.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[amino-[2-[(1-ethenyl-2H-pyridin-2-yl)amino]ethyl]amino]-N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]prop-2-enamide is sourced from PubChem (CID 175626519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).