5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine

C25H31N5O3S2 — CID 25256116

IUPAC5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cc2c(s1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C25H31N5O3S2/c1-18-16-26-25(27-20-5-7-21(8-6-20)33-14-13-29-10-3-4-11-29)28-24(18)23-15-19-17-30(35(2,31)32)12-9-22(19)34-23/h5-8,15-16H,3-4,9-14,17H2,1-2H3,(H,26,27,28)
InChIKeyCCQRBLDDBVSEGS-UHFFFAOYSA-N
MW513.69 g/mol
LogP4.05
Rot. Bonds8

About 5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine

5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine (PubChem CID 25256116) has the molecular formula C25H31N5O3S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
PubChem CID25256116
Molecular FormulaC25H31N5O3S2
Molecular Weight513.69 g/mol
Exact Mass513.19
IUPAC Name5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cc2c(s1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C25H31N5O3S2/c1-18-16-26-25(27-20-5-7-21(8-6-20)33-14-13-29-10-3-4-11-29)28-24(18)23-15-19-17-30(35(2,31)32)12-9-22(19)34-23/h5-8,15-16H,3-4,9-14,17H2,1-2H3,(H,26,27,28)
InChIKeyCCQRBLDDBVSEGS-UHFFFAOYSA-N
XLogP4.05
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine with MolForge

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Related Compounds

5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine
CID 86271280
5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophene-2-carbonitrile
CID 25256509
(5Z)-5-[[5-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89192685
N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 164848637
5-methylsulfonyl-2-(3-pyrrolidin-1-ylpropoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 67026187
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 165017775
4-N-(4-chlorophenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 44815734
2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide
CID 58748683
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410
N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 25261701

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine (CID 25256116) is 5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1-c1cc2c(s1)CCN(S(C)(=O)=O)C2.
What is the InChIKey of 5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is CCQRBLDDBVSEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S2/c1-18-16-26-25(27-20-5-7-21(8-6-20)33-14-13-29-10-3-4-11-29)28-24(18)23-15-19-17-30(35(2,31)32)12-9-22(19)34-23/h5-8,15-16H,3-4,9-14,17H2,1-2H3,(H,26,27,28).
What are the key properties of 5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 513.69 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 25256116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).