2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid

C19H16ClN3O2S — CID 133081642

IUPAC2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESCc1nc(-c2sccc2Cl)nc2c1CCN2c1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H16ClN3O2S/c1-11-14-6-8-23(13-4-2-12(3-5-13)10-16(24)25)19(14)22-18(21-11)17-15(20)7-9-26-17/h2-5,7,9H,6,8,10H2,1H3,(H,24,25)
InChIKeyPOKDPTRYMBEHIQ-UHFFFAOYSA-N
MW385.88 g/mol
LogP4.49
Rot. Bonds4

About 2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid

2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid (PubChem CID 133081642) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
PubChem CID133081642
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESCc1nc(-c2sccc2Cl)nc2c1CCN2c1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H16ClN3O2S/c1-11-14-6-8-23(13-4-2-12(3-5-13)10-16(24)25)19(14)22-18(21-11)17-15(20)7-9-26-17/h2-5,7,9H,6,8,10H2,1H3,(H,24,25)
InChIKeyPOKDPTRYMBEHIQ-UHFFFAOYSA-N
XLogP4.49
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid with MolForge

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Related Compounds

2-(4-((2-(5-Chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl)amino)phenyl)acetic acid
CID 15951010
2-(4-(5-Ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-ylamino)-3-fluorophenyl)acetic acid
CID 15951076
2-(4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54583103
2-(4-(5-Ethyl-6-methyl-2-(5-(methylthio)thiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54586994
US11401286, Example 296
CID 90338589
2-[4-[[2-(5-chloro-2-thienyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 74220910
US11401286, Example 15
CID 74220972
US11401286, Example 297
CID 90338629
4-[2-(3-Chlorothiophen-2-yl)-4-methylpyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
CID 133081641
4-[2-(3-Chlorothiophen-2-yl)-4-ethyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
CID 133081644
2-[4-[[2-(5-Chloro-2-thienyl)-5-ethyl-6-methyl-pyrimidin-4-yl]amino]phenyl]-3-hydroxy-cyclopent-2-en-1-one
CID 74220578
US11401286, Example 11
CID 74220970

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid (CID 133081642) is 2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid is Cc1nc(-c2sccc2Cl)nc2c1CCN2c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
The InChIKey is POKDPTRYMBEHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-11-14-6-8-23(13-4-2-12(3-5-13)10-16(24)25)19(14)22-18(21-11)17-15(20)7-9-26-17/h2-5,7,9H,6,8,10H2,1H3,(H,24,25).
What are the key properties of 2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid?
2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid has a molecular weight of 385.88 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid is sourced from PubChem (CID 133081642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).