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

C21H19BrN8O — CID 58173359

IUPAC(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one
SMILESNc1c(Br)c(N2CC[C@@H]3NC(=O)N[C@@H]3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C21H19BrN8O/c22-17-18(23)30-19(28-20(17)29-6-5-15-16(10-29)27-21(31)26-15)13(9-25-30)12-7-11-3-1-2-4-14(11)24-8-12/h1-4,7-9,15-16H,5-6,10,23H2,(H2,26,27,31)/t15-,16+/m0/s1
InChIKeyOIKYKATYJRVWRL-JKSUJKDBSA-N
MW479.34 g/mol
LogP2.55
Rot. Bonds2

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

(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one (PubChem CID 58173359) has the molecular formula C21H19BrN8O and a molecular weight of 479.34 g/mol. Its IUPAC name is (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-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)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one
PubChem CID58173359
Molecular FormulaC21H19BrN8O
Molecular Weight479.34 g/mol
Exact Mass478.09
IUPAC Name(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one
SMILESNc1c(Br)c(N2CC[C@@H]3NC(=O)N[C@@H]3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C21H19BrN8O/c22-17-18(23)30-19(28-20(17)29-6-5-15-16(10-29)27-21(31)26-15)13(9-25-30)12-7-11-3-1-2-4-14(11)24-8-12/h1-4,7-9,15-16H,5-6,10,23H2,(H2,26,27,31)/t15-,16+/m0/s1
InChIKeyOIKYKATYJRVWRL-JKSUJKDBSA-N
XLogP2.55
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-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)-3,3a,4,6,7,7a-hexahydro-1H-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)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one (CID 58173359) is (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-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)-3,3a,4,6,7,7a-hexahydro-1H-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)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one is Nc1c(Br)c(N2CC[C@@H]3NC(=O)N[C@@H]3C2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of (3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one?
The InChIKey is OIKYKATYJRVWRL-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H19BrN8O/c22-17-18(23)30-19(28-20(17)29-6-5-15-16(10-29)27-21(31)26-15)13(9-25-30)12-7-11-3-1-2-4-14(11)24-8-12/h1-4,7-9,15-16H,5-6,10,23H2,(H2,26,27,31)/t15-,16+/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)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-5-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one has a molecular weight of 479.34 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 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)-3,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 58173359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).