2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione

C23H20BrN7O2 — CID 91233993

IUPAC2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione
SMILESCc1c(Br)c(N2CCN3C(=O)NC(=O)CC3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C23H20BrN7O2/c1-13-20(24)22(29-6-7-30-16(12-29)9-19(32)27-23(30)33)28-21-17(11-26-31(13)21)15-8-14-4-2-3-5-18(14)25-10-15/h2-5,8,10-11,16H,6-7,9,12H2,1H3,(H,27,32,33)
InChIKeyXGAOVVISQUZMIE-UHFFFAOYSA-N
MW506.36 g/mol
LogP3.15
Rot. Bonds2

About 2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione

2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione (PubChem CID 91233993) has the molecular formula C23H20BrN7O2 and a molecular weight of 506.36 g/mol. Its IUPAC name is 2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione.

Molecular Properties

Compound Name2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione
PubChem CID91233993
Molecular FormulaC23H20BrN7O2
Molecular Weight506.36 g/mol
Exact Mass505.09
IUPAC Name2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione
SMILESCc1c(Br)c(N2CCN3C(=O)NC(=O)CC3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C23H20BrN7O2/c1-13-20(24)22(29-6-7-30-16(12-29)9-19(32)27-23(30)33)28-21-17(11-26-31(13)21)15-8-14-4-2-3-5-18(14)25-10-15/h2-5,8,10-11,16H,6-7,9,12H2,1H3,(H,27,32,33)
InChIKeyXGAOVVISQUZMIE-UHFFFAOYSA-N
XLogP3.15
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione with MolForge

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Related Compounds

4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
Jqez5
CID 121322599
1-(1-acetylpiperidin-4-yl)-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-5-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379501
Vustanaciclib
CID 155282305
1-[(3R)-3-[4-amino-3-(1-methylindol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137348469
N-(1-propylpyrazolo[3,4-b]quinolin-3-yl)pyridine-4-carboxamide
CID 665225
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 68295073
4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 117603102
3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclobutane-1-carboxamide
CID 149264404
cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 150279663
trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide
CID 151341389
1-(1-acetylpiperidin-4-yl)-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379594

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione?
The IUPAC name of 2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione (CID 91233993) is 2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione.
What is the SMILES notation for 2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione?
The canonical SMILES for 2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione is Cc1c(Br)c(N2CCN3C(=O)NC(=O)CC3C2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione?
The InChIKey is XGAOVVISQUZMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN7O2/c1-13-20(24)22(29-6-7-30-16(12-29)9-19(32)27-23(30)33)28-21-17(11-26-31(13)21)15-8-14-4-2-3-5-18(14)25-10-15/h2-5,8,10-11,16H,6-7,9,12H2,1H3,(H,27,32,33).
What are the key properties of 2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione?
2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione has a molecular weight of 506.36 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-7-methyl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione is sourced from PubChem (CID 91233993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).