(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one

C23H23BrN8O — CID 58173456

IUPAC(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one
SMILESCN1C(=O)N(C)[C@H]2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Br)C[C@H]21
InChIInChI=1S/C23H23BrN8O/c1-29-17-7-8-31(12-18(17)30(2)23(29)33)22-19(24)20(25)32-21(28-22)15(11-27-32)14-9-13-5-3-4-6-16(13)26-10-14/h3-6,9-11,17-18H,7-8,12,25H2,1-2H3/t17-,18+/m0/s1
InChIKeyLYARBVMSHUYQBB-ZWKOTPCHSA-N
MW507.40 g/mol
LogP3.23
Rot. Bonds2

About (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one

(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one (PubChem CID 58173456) has the molecular formula C23H23BrN8O and a molecular weight of 507.40 g/mol. Its IUPAC name is (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one
PubChem CID58173456
Molecular FormulaC23H23BrN8O
Molecular Weight507.40 g/mol
Exact Mass506.12
IUPAC Name(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one
SMILESCN1C(=O)N(C)[C@H]2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Br)C[C@H]21
InChIInChI=1S/C23H23BrN8O/c1-29-17-7-8-31(12-18(17)30(2)23(29)33)22-19(24)20(25)32-21(28-22)15(11-27-32)14-9-13-5-3-4-6-16(13)26-10-14/h3-6,9-11,17-18H,7-8,12,25H2,1-2H3/t17-,18+/m0/s1
InChIKeyLYARBVMSHUYQBB-ZWKOTPCHSA-N
XLogP3.23
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one (CID 58173456) is (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one is CN1C(=O)N(C)[C@H]2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Br)C[C@H]21.
What is the InChIKey of (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one?
The InChIKey is LYARBVMSHUYQBB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H23BrN8O/c1-29-17-7-8-31(12-18(17)30(2)23(29)33)22-19(24)20(25)32-21(28-22)15(11-27-32)14-9-13-5-3-4-6-16(13)26-10-14/h3-6,9-11,17-18H,7-8,12,25H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one has a molecular weight of 507.40 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3-dimethyl-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 58173456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).