N-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C20H20BrN5O — CID 162362002

IUPACN-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(Br)c4)CC3)c2c1C
InChIInChI=1S/C20H20BrN5O/c1-12-13(2)24-19-17(12)18(22-11-23-19)14-6-8-26(9-7-14)20(27)25-16-5-3-4-15(21)10-16/h3-6,10-11H,7-9H2,1-2H3,(H,25,27)(H,22,23,24)
InChIKeyFWSCHTFTQUFXQK-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.66
Rot. Bonds2

About N-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162362002) has the molecular formula C20H20BrN5O and a molecular weight of 426.32 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162362002
Molecular FormulaC20H20BrN5O
Molecular Weight426.32 g/mol
Exact Mass425.09
IUPAC NameN-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(Br)c4)CC3)c2c1C
InChIInChI=1S/C20H20BrN5O/c1-12-13(2)24-19-17(12)18(22-11-23-19)14-6-8-26(9-7-14)20(27)25-16-5-3-4-15(21)10-16/h3-6,10-11H,7-9H2,1-2H3,(H,25,27)(H,22,23,24)
InChIKeyFWSCHTFTQUFXQK-UHFFFAOYSA-N
XLogP4.66
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162362002) is N-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(Br)c4)CC3)c2c1C.
What is the InChIKey of N-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is FWSCHTFTQUFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O/c1-12-13(2)24-19-17(12)18(22-11-23-19)14-6-8-26(9-7-14)20(27)25-16-5-3-4-15(21)10-16/h3-6,10-11H,7-9H2,1-2H3,(H,25,27)(H,22,23,24).
What are the key properties of N-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 426.32 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162362002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).