2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid

C19H20N4O2S — CID 156555193

IUPAC2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCc1csc2nc(N3CC[C@@H]3C)nc(Nc3ccc(CC(=O)O)cc3)c12
InChIInChI=1S/C19H20N4O2S/c1-11-10-26-18-16(11)17(21-19(22-18)23-8-7-12(23)2)20-14-5-3-13(4-6-14)9-15(24)25/h3-6,10,12H,7-9H2,1-2H3,(H,24,25)(H,20,21,22)/t12-/m0/s1
InChIKeyXTCBNJBFABTIQV-LBPRGKRZSA-N
MW368.46 g/mol
LogP3.97
Rot. Bonds5

About 2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 156555193) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID156555193
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCc1csc2nc(N3CC[C@@H]3C)nc(Nc3ccc(CC(=O)O)cc3)c12
InChIInChI=1S/C19H20N4O2S/c1-11-10-26-18-16(11)17(21-19(22-18)23-8-7-12(23)2)20-14-5-3-13(4-6-14)9-15(24)25/h3-6,10,12H,7-9H2,1-2H3,(H,24,25)(H,20,21,22)/t12-/m0/s1
InChIKeyXTCBNJBFABTIQV-LBPRGKRZSA-N
XLogP3.97
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 156555193) is 2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid is Cc1csc2nc(N3CC[C@@H]3C)nc(Nc3ccc(CC(=O)O)cc3)c12.
What is the InChIKey of 2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is XTCBNJBFABTIQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-11-10-26-18-16(11)17(21-19(22-18)23-8-7-12(23)2)20-14-5-3-13(4-6-14)9-15(24)25/h3-6,10,12H,7-9H2,1-2H3,(H,24,25)(H,20,21,22)/t12-/m0/s1.
What are the key properties of 2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 368.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-methyl-2-[(2S)-2-methylazetidin-1-yl]thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 156555193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).