2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone

C22H21N5OS2 — CID 159541603

IUPAC2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone
SMILESCN1CC[C@@H](Nc2nc(-c3ccnc(CC(=O)c4cccs4)c3)nc3ccsc23)C1
InChIInChI=1S/C22H21N5OS2/c1-27-8-5-15(13-27)24-22-20-17(6-10-30-20)25-21(26-22)14-4-7-23-16(11-14)12-18(28)19-3-2-9-29-19/h2-4,6-7,9-11,15H,5,8,12-13H2,1H3,(H,24,25,26)/t15-/m1/s1
InChIKeyMEGZHWVPRVWMIF-OAHLLOKOSA-N
MW435.58 g/mol
LogP4.36
Rot. Bonds6

About 2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone

2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone (PubChem CID 159541603) has the molecular formula C22H21N5OS2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone
PubChem CID159541603
Molecular FormulaC22H21N5OS2
Molecular Weight435.58 g/mol
Exact Mass435.12
IUPAC Name2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone
SMILESCN1CC[C@@H](Nc2nc(-c3ccnc(CC(=O)c4cccs4)c3)nc3ccsc23)C1
InChIInChI=1S/C22H21N5OS2/c1-27-8-5-15(13-27)24-22-20-17(6-10-30-20)25-21(26-22)14-4-7-23-16(11-14)12-18(28)19-3-2-9-29-19/h2-4,6-7,9-11,15H,5,8,12-13H2,1H3,(H,24,25,26)/t15-/m1/s1
InChIKeyMEGZHWVPRVWMIF-OAHLLOKOSA-N
XLogP4.36
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-(2-benzyl-4-pyridinyl)-N-cyclopentylthieno[3,2-d]pyrimidin-4-amine
CID 140658148
N-cyclopentyl-2-[2-(propan-2-ylamino)-4-pyridinyl]thieno[3,2-d]pyrimidin-4-amine
CID 158342872
2-(2-amino-4-pyridinyl)-N-pyrrolidin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 123869691
(1R)-1-phenyl-2-[[4-[4-(pyrrolidin-3-ylamino)thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]amino]ethanol
CID 118893266
4-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 112750428
4-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylic acid
CID 61465381
1-[(3R)-3-[[2-[(3-methyl-1,2-oxazol-5-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470526
[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 158089389
1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 122470523
3-chloro-2-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid
CID 107062071
2-(2-hydroxyethyl)-N-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide
CID 115116342
2-pyridazin-3-yl-1-thiophen-2-ylethanone
CID 116832889

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone (CID 159541603) is 2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone is CN1CC[C@@H](Nc2nc(-c3ccnc(CC(=O)c4cccs4)c3)nc3ccsc23)C1.
What is the InChIKey of 2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone?
The InChIKey is MEGZHWVPRVWMIF-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N5OS2/c1-27-8-5-15(13-27)24-22-20-17(6-10-30-20)25-21(26-22)14-4-7-23-16(11-14)12-18(28)19-3-2-9-29-19/h2-4,6-7,9-11,15H,5,8,12-13H2,1H3,(H,24,25,26)/t15-/m1/s1.
What are the key properties of 2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone?
2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone has a molecular weight of 435.58 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 159541603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).