[7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone

C25H21N5O3S2 — CID 59608082

IUPAC[7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
SMILESCn1cc(-c2ccc(S(C)(=O)=O)cc2)c2c(C(=O)c3cccs3)nc(NCc3cccnc3)nc21
InChIInChI=1S/C25H21N5O3S2/c1-30-15-19(17-7-9-18(10-8-17)35(2,32)33)21-22(23(31)20-6-4-12-34-20)28-25(29-24(21)30)27-14-16-5-3-11-26-13-16/h3-13,15H,14H2,1-2H3,(H,27,28,29)
InChIKeyWWECWFBWJOUYGQ-UHFFFAOYSA-N
MW503.61 g/mol
LogP4.34
Rot. Bonds7

About [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone

[7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone (PubChem CID 59608082) has the molecular formula C25H21N5O3S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
PubChem CID59608082
Molecular FormulaC25H21N5O3S2
Molecular Weight503.61 g/mol
Exact Mass503.11
IUPAC Name[7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
SMILESCn1cc(-c2ccc(S(C)(=O)=O)cc2)c2c(C(=O)c3cccs3)nc(NCc3cccnc3)nc21
InChIInChI=1S/C25H21N5O3S2/c1-30-15-19(17-7-9-18(10-8-17)35(2,32)33)21-22(23(31)20-6-4-12-34-20)28-25(29-24(21)30)27-14-16-5-3-11-26-13-16/h3-13,15H,14H2,1-2H3,(H,27,28,29)
InChIKeyWWECWFBWJOUYGQ-UHFFFAOYSA-N
XLogP4.34
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[6-bromo-7-methyl-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
CID 59608085
N-[7-methyl-2-(pyridin-3-ylmethylamino)-4-(thiophene-2-carbonyl)pyrrolo[2,3-d]pyrimidin-6-yl]thiophene-2-carboxamide
CID 59608093
[6-chloro-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-yl]-thiophen-2-ylmethanone
CID 46883208
1-methyl-4-(4-methylsulfonylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[5,4-b]pyridine-6-carboxamide
CID 171922061
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-propyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxamide
CID 68772018
N-methyl-N-[[2-(pyridin-3-ylmethylamino)phenyl]methyl]thiophene-2-carboxamide
CID 75385509
N-(pyridin-3-ylmethyl)-4-thiophen-2-ylbenzenesulfonamide
CID 141000174
N-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 84528908

Frequently Asked Questions

What is the IUPAC name of [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone (CID 59608082) is [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone is Cn1cc(-c2ccc(S(C)(=O)=O)cc2)c2c(C(=O)c3cccs3)nc(NCc3cccnc3)nc21.
What is the InChIKey of [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
The InChIKey is WWECWFBWJOUYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S2/c1-30-15-19(17-7-9-18(10-8-17)35(2,32)33)21-22(23(31)20-6-4-12-34-20)28-25(29-24(21)30)27-14-16-5-3-11-26-13-16/h3-13,15H,14H2,1-2H3,(H,27,28,29).
What are the key properties of [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone?
[7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone has a molecular weight of 503.61 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-5-(4-methylsulfonylphenyl)-2-(pyridin-3-ylmethylamino)pyrrolo[2,3-d]pyrimidin-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 59608082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).