N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide

C28H36N6O2S — CID 167082425

IUPACN-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide
SMILESCC(C)(C)NS(=O)c1cccc(N2CCc3cnc(Nc4ccc(OCCN5CCCC5)cc4)nc32)c1
InChIInChI=1S/C28H36N6O2S/c1-28(2,3)32-37(35)25-8-6-7-23(19-25)34-16-13-21-20-29-27(31-26(21)34)30-22-9-11-24(12-10-22)36-18-17-33-14-4-5-15-33/h6-12,19-20,32H,4-5,13-18H2,1-3H3,(H,29,30,31)
InChIKeyGPOWNVRITIDMBR-UHFFFAOYSA-N
MW520.70 g/mol
LogP4.80
Rot. Bonds9

About N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide

N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide (PubChem CID 167082425) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide
PubChem CID167082425
Molecular FormulaC28H36N6O2S
Molecular Weight520.70 g/mol
Exact Mass520.26
IUPAC NameN-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide
SMILESCC(C)(C)NS(=O)c1cccc(N2CCc3cnc(Nc4ccc(OCCN5CCCC5)cc4)nc32)c1
InChIInChI=1S/C28H36N6O2S/c1-28(2,3)32-37(35)25-8-6-7-23(19-25)34-16-13-21-20-29-27(31-26(21)34)30-22-9-11-24(12-10-22)36-18-17-33-14-4-5-15-33/h6-12,19-20,32H,4-5,13-18H2,1-3H3,(H,29,30,31)
InChIKeyGPOWNVRITIDMBR-UHFFFAOYSA-N
XLogP4.80
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 58015965
3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 122693977
N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 164848637
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
5-N-[(2,6-dichlorophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 11851598
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 165017775
7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine
CID 142948633
N-tert-butyl-3-[[5-methyl-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
CID 71196179
4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
CID 162689433
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
N-[3-(2-anilino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]prop-2-enamide
CID 44594119
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide?
The IUPAC name of N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide (CID 167082425) is N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide.
What is the SMILES notation for N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide?
The canonical SMILES for N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide is CC(C)(C)NS(=O)c1cccc(N2CCc3cnc(Nc4ccc(OCCN5CCCC5)cc4)nc32)c1.
What is the InChIKey of N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide?
The InChIKey is GPOWNVRITIDMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-28(2,3)32-37(35)25-8-6-7-23(19-25)34-16-13-21-20-29-27(31-26(21)34)30-22-9-11-24(12-10-22)36-18-17-33-14-4-5-15-33/h6-12,19-20,32H,4-5,13-18H2,1-3H3,(H,29,30,31).
What are the key properties of N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide?
N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide has a molecular weight of 520.70 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfinamide is sourced from PubChem (CID 167082425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).