2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide

C21H23BrN6O — CID 177301228

IUPAC2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide
SMILES[2H]C([2H])([2H])N(C(=O)c1cnc(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)nc1)C([2H])([2H])[2H]
InChIInChI=1S/C21H23BrN6O/c1-26(2)21(29)15-11-24-19(25-12-15)14-5-8-28(9-6-14)13-16-10-17-18(22)4-7-23-20(17)27(16)3/h4-5,7,10-12H,6,8-9,13H2,1-3H3/i1D3,2D3
InChIKeyXJBGSIUCEACUHJ-WFGJKAKNSA-N
MW461.40 g/mol
LogP3.12
Rot. Bonds6

About 2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide

2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide (PubChem CID 177301228) has the molecular formula C21H23BrN6O and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide
PubChem CID177301228
Molecular FormulaC21H23BrN6O
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide
SMILES[2H]C([2H])([2H])N(C(=O)c1cnc(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)nc1)C([2H])([2H])[2H]
InChIInChI=1S/C21H23BrN6O/c1-26(2)21(29)15-11-24-19(25-12-15)14-5-8-28(9-6-14)13-16-10-17-18(22)4-7-23-20(17)27(16)3/h4-5,7,10-12H,6,8-9,13H2,1-3H3/i1D3,2D3
InChIKeyXJBGSIUCEACUHJ-WFGJKAKNSA-N
XLogP3.12
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide (CID 177301228) is 2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide is [2H]C([2H])([2H])N(C(=O)c1cnc(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)nc1)C([2H])([2H])[2H].
What is the InChIKey of 2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide?
The InChIKey is XJBGSIUCEACUHJ-WFGJKAKNSA-N. The full InChI is InChI=1S/C21H23BrN6O/c1-26(2)21(29)15-11-24-19(25-12-15)14-5-8-28(9-6-14)13-16-10-17-18(22)4-7-23-20(17)27(16)3/h4-5,7,10-12H,6,8-9,13H2,1-3H3/i1D3,2D3.
What are the key properties of 2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide?
2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide has a molecular weight of 461.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 177301228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).