(5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one

C19H19Cl2N9O — CID 139390884

IUPAC(5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one
SMILESC=c1nc([C@H](C)Nc2ncnc(N)c2Cl)n(-c2cnc(N)cn2)c(=O)/c1=C(Cl)/C=C\C
InChIInChI=1S/C19H19Cl2N9O/c1-4-5-11(20)14-9(2)29-18(10(3)28-17-15(21)16(23)26-8-27-17)30(19(14)31)13-7-24-12(22)6-25-13/h4-8,10H,2H2,1,3H3,(H2,22,24)(H3,23,26,27,28)/b5-4-,14-11-/t10-/m0/s1
InChIKeyXATNUQMBMXSCNU-BTHMRKBASA-N
MW460.33 g/mol
LogP1.14
Rot. Bonds5

About (5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one

(5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one (PubChem CID 139390884) has the molecular formula C19H19Cl2N9O and a molecular weight of 460.33 g/mol. Its IUPAC name is (5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name(5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one
PubChem CID139390884
Molecular FormulaC19H19Cl2N9O
Molecular Weight460.33 g/mol
Exact Mass459.11
IUPAC Name(5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one
SMILESC=c1nc([C@H](C)Nc2ncnc(N)c2Cl)n(-c2cnc(N)cn2)c(=O)/c1=C(Cl)/C=C\C
InChIInChI=1S/C19H19Cl2N9O/c1-4-5-11(20)14-9(2)29-18(10(3)28-17-15(21)16(23)26-8-27-17)30(19(14)31)13-7-24-12(22)6-25-13/h4-8,10H,2H2,1,3H3,(H2,22,24)(H3,23,26,27,28)/b5-4-,14-11-/t10-/m0/s1
InChIKeyXATNUQMBMXSCNU-BTHMRKBASA-N
XLogP1.14
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one?
The IUPAC name of (5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one (CID 139390884) is (5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one.
What is the SMILES notation for (5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one?
The canonical SMILES for (5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one is C=c1nc([C@H](C)Nc2ncnc(N)c2Cl)n(-c2cnc(N)cn2)c(=O)/c1=C(Cl)/C=C\C.
What is the InChIKey of (5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one?
The InChIKey is XATNUQMBMXSCNU-BTHMRKBASA-N. The full InChI is InChI=1S/C19H19Cl2N9O/c1-4-5-11(20)14-9(2)29-18(10(3)28-17-15(21)16(23)26-8-27-17)30(19(14)31)13-7-24-12(22)6-25-13/h4-8,10H,2H2,1,3H3,(H2,22,24)(H3,23,26,27,28)/b5-4-,14-11-/t10-/m0/s1.
What are the key properties of (5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one?
(5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one has a molecular weight of 460.33 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]ethyl]-3-(5-aminopyrazin-2-yl)-5-[(Z)-1-chlorobut-2-enylidene]-6-methylidenepyrimidin-4-one is sourced from PubChem (CID 139390884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).