(3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one

C19H23IN6O — CID 163590013

IUPAC(3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one
SMILESC/C=c1/c(=O)n(C(C)C)c(Cn2nc(I)c3c(N)ncnc32)c/c1=C/CC
InChIInChI=1S/C19H23IN6O/c1-5-7-12-8-13(26(11(3)4)19(27)14(12)6-2)9-25-18-15(16(20)24-25)17(21)22-10-23-18/h6-8,10-11H,5,9H2,1-4H3,(H2,21,22,23)/b12-7-,14-6+
InChIKeyGOSKJHSXZVNWPU-UMHDWXCYSA-N
MW478.34 g/mol
LogP1.79
Rot. Bonds4

About (3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one

(3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one (PubChem CID 163590013) has the molecular formula C19H23IN6O and a molecular weight of 478.34 g/mol. Its IUPAC name is (3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one.

Molecular Properties

Compound Name(3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one
PubChem CID163590013
Molecular FormulaC19H23IN6O
Molecular Weight478.34 g/mol
Exact Mass478.10
IUPAC Name(3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one
SMILESC/C=c1/c(=O)n(C(C)C)c(Cn2nc(I)c3c(N)ncnc32)c/c1=C/CC
InChIInChI=1S/C19H23IN6O/c1-5-7-12-8-13(26(11(3)4)19(27)14(12)6-2)9-25-18-15(16(20)24-25)17(21)22-10-23-18/h6-8,10-11H,5,9H2,1-4H3,(H2,21,22,23)/b12-7-,14-6+
InChIKeyGOSKJHSXZVNWPU-UMHDWXCYSA-N
XLogP1.79
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one?
The IUPAC name of (3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one (CID 163590013) is (3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one.
What is the SMILES notation for (3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one?
The canonical SMILES for (3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one is C/C=c1/c(=O)n(C(C)C)c(Cn2nc(I)c3c(N)ncnc32)c/c1=C/CC.
What is the InChIKey of (3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one?
The InChIKey is GOSKJHSXZVNWPU-UMHDWXCYSA-N. The full InChI is InChI=1S/C19H23IN6O/c1-5-7-12-8-13(26(11(3)4)19(27)14(12)6-2)9-25-18-15(16(20)24-25)17(21)22-10-23-18/h6-8,10-11H,5,9H2,1-4H3,(H2,21,22,23)/b12-7-,14-6+.
What are the key properties of (3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one?
(3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one has a molecular weight of 478.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-6-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-ethylidene-1-propan-2-yl-4-propylidenepyridin-2-one is sourced from PubChem (CID 163590013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).