6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C18H18BrN7O2 — CID 58173459

IUPAC6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCn1ccc(-c2cnn3c(N)c(Br)c(C4CCC5C(=O)NC(=O)N5C4)nc23)c1
InChIInChI=1S/C18H18BrN7O2/c1-24-5-4-9(7-24)11-6-21-26-15(20)13(19)14(22-16(11)26)10-2-3-12-17(27)23-18(28)25(12)8-10/h4-7,10,12H,2-3,8,20H2,1H3,(H,23,27,28)
InChIKeyRKMXECVPZWKILG-UHFFFAOYSA-N
MW444.29 g/mol
LogP1.88
Rot. Bonds2

About 6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 58173459) has the molecular formula C18H18BrN7O2 and a molecular weight of 444.29 g/mol. Its IUPAC name is 6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID58173459
Molecular FormulaC18H18BrN7O2
Molecular Weight444.29 g/mol
Exact Mass443.07
IUPAC Name6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCn1ccc(-c2cnn3c(N)c(Br)c(C4CCC5C(=O)NC(=O)N5C4)nc23)c1
InChIInChI=1S/C18H18BrN7O2/c1-24-5-4-9(7-24)11-6-21-26-15(20)13(19)14(22-16(11)26)10-2-3-12-17(27)23-18(28)25(12)8-10/h4-7,10,12H,2-3,8,20H2,1H3,(H,23,27,28)
InChIKeyRKMXECVPZWKILG-UHFFFAOYSA-N
XLogP1.88
TPSA110.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of 6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 58173459) is 6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for 6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for 6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is Cn1ccc(-c2cnn3c(N)c(Br)c(C4CCC5C(=O)NC(=O)N5C4)nc23)c1.
What is the InChIKey of 6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is RKMXECVPZWKILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN7O2/c1-24-5-4-9(7-24)11-6-21-26-15(20)13(19)14(22-16(11)26)10-2-3-12-17(27)23-18(28)25(12)8-10/h4-7,10,12H,2-3,8,20H2,1H3,(H,23,27,28).
What are the key properties of 6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 444.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 58173459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).