[5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate

C32H36BrN9O5 — CID 170077811

IUPAC[5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)CC2N1C(=O)Cn1nc(C(C)O)c2cc(-c3cnc(OC(=O)[C@@H](N)C(C)C)nc3)ncc21
InChIInChI=1S/C32H36BrN9O5/c1-15(2)26(34)30(46)47-31-36-11-18(12-37-31)20-8-19-22(13-35-20)41(40-27(19)17(4)43)14-25(44)42-21(9-32(5)10-23(32)42)29(45)39-28-16(3)6-7-24(33)38-28/h6-8,11-13,15,17,21,23,26,43H,9-10,14,34H2,1-5H3,(H,38,39,45)/t17?,21-,23?,26-,32-/m0/s1
InChIKeyTVINYYLYKSJKAF-HGSXQANTSA-N
MW706.60 g/mol
LogP3.31
Rot. Bonds9

About [5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate

[5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 170077811) has the molecular formula C32H36BrN9O5 and a molecular weight of 706.60 g/mol. Its IUPAC name is [5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID170077811
Molecular FormulaC32H36BrN9O5
Molecular Weight706.60 g/mol
Exact Mass705.20
IUPAC Name[5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)CC2N1C(=O)Cn1nc(C(C)O)c2cc(-c3cnc(OC(=O)[C@@H](N)C(C)C)nc3)ncc21
InChIInChI=1S/C32H36BrN9O5/c1-15(2)26(34)30(46)47-31-36-11-18(12-37-31)20-8-19-22(13-35-20)41(40-27(19)17(4)43)14-25(44)42-21(9-32(5)10-23(32)42)29(45)39-28-16(3)6-7-24(33)38-28/h6-8,11-13,15,17,21,23,26,43H,9-10,14,34H2,1-5H3,(H,38,39,45)/t17?,21-,23?,26-,32-/m0/s1
InChIKeyTVINYYLYKSJKAF-HGSXQANTSA-N
XLogP3.31
TPSA191.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.60
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate (CID 170077811) is [5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate is Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)CC2N1C(=O)Cn1nc(C(C)O)c2cc(-c3cnc(OC(=O)[C@@H](N)C(C)C)nc3)ncc21.
What is the InChIKey of [5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is TVINYYLYKSJKAF-HGSXQANTSA-N. The full InChI is InChI=1S/C32H36BrN9O5/c1-15(2)26(34)30(46)47-31-36-11-18(12-37-31)20-8-19-22(13-35-20)41(40-27(19)17(4)43)14-25(44)42-21(9-32(5)10-23(32)42)29(45)39-28-16(3)6-7-24(33)38-28/h6-8,11-13,15,17,21,23,26,43H,9-10,14,34H2,1-5H3,(H,38,39,45)/t17?,21-,23?,26-,32-/m0/s1.
What are the key properties of [5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate?
[5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 706.60 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-3-(1-hydroxyethyl)pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 170077811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).