[6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone

C18H14BrN5OS — CID 59608085

IUPAC[6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
SMILESCn1c(Br)cc2c(C(=O)c3cccs3)nc(NCc3cccnc3)nc21
InChIInChI=1S/C18H14BrN5OS/c1-24-14(19)8-12-15(16(25)13-5-3-7-26-13)22-18(23-17(12)24)21-10-11-4-2-6-20-9-11/h2-9H,10H2,1H3,(H,21,22,23)
InChIKeyUNTNRSHAQDVRNA-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.03
Rot. Bonds5

About [6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone

[6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone (PubChem CID 59608085) has the molecular formula C18H14BrN5OS and a molecular weight of 428.32 g/mol. Its IUPAC name is [6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
PubChem CID59608085
Molecular FormulaC18H14BrN5OS
Molecular Weight428.32 g/mol
Exact Mass427.01
IUPAC Name[6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
SMILESCn1c(Br)cc2c(C(=O)c3cccs3)nc(NCc3cccnc3)nc21
InChIInChI=1S/C18H14BrN5OS/c1-24-14(19)8-12-15(16(25)13-5-3-7-26-13)22-18(23-17(12)24)21-10-11-4-2-6-20-9-11/h2-9H,10H2,1H3,(H,21,22,23)
InChIKeyUNTNRSHAQDVRNA-UHFFFAOYSA-N
XLogP4.03
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-methyl-2-(pyridin-3-ylmethylamino)-4-(thiophene-2-carbonyl)pyrrolo[2,3-d]pyrimidin-6-yl]thiophene-2-carboxamide
CID 59608093
[7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
CID 59608082
[6-chloro-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
CID 46883208
N-methyl-N-[[2-(pyridin-3-ylmethylamino)phenyl]methyl]thiophene-2-carboxamide
CID 75385509
methyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
CID 68774317
(5-chlorothiophen-2-yl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone
CID 46883108
(5-methylfuran-2-yl)-[2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]methanone
CID 46883109
N-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 25230103
N-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 84528908
N-[5-(pyridin-3-ylmethylamino)-2-pyridinyl]thiophene-2-carboxamide
CID 113027751
N-propyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 68772018
N-[(2S)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]thiophene-2-carboxamide
CID 35973505

Frequently Asked Questions

What is the IUPAC name of [6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone (CID 59608085) is [6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone is Cn1c(Br)cc2c(C(=O)c3cccs3)nc(NCc3cccnc3)nc21.
What is the InChIKey of [6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The InChIKey is UNTNRSHAQDVRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5OS/c1-24-14(19)8-12-15(16(25)13-5-3-7-26-13)22-18(23-17(12)24)21-10-11-4-2-6-20-9-11/h2-9H,10H2,1H3,(H,21,22,23).
What are the key properties of [6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
[6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone has a molecular weight of 428.32 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 59608085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).