2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid

C19H16ClN3O2S — CID 90112991

IUPAC2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2ccnc(C3CC3c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C19H16ClN3O2S/c20-16-6-5-15(26-16)13-10-14(13)19-21-8-7-17(23-19)22-12-3-1-11(2-4-12)9-18(24)25/h1-8,13-14H,9-10H2,(H,24,25)(H,21,22,23)
InChIKeyLSUHREMVGSTJMP-UHFFFAOYSA-N
MW385.88 g/mol
LogP4.83
Rot. Bonds6

About 2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 90112991) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID90112991
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2ccnc(C3CC3c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C19H16ClN3O2S/c20-16-6-5-15(26-16)13-10-14(13)19-21-8-7-17(23-19)22-12-3-1-11(2-4-12)9-18(24)25/h1-8,13-14H,9-10H2,(H,24,25)(H,21,22,23)
InChIKeyLSUHREMVGSTJMP-UHFFFAOYSA-N
XLogP4.83
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 90112991) is 2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2ccnc(C3CC3c3ccc(Cl)s3)n2)cc1.
What is the InChIKey of 2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is LSUHREMVGSTJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c20-16-6-5-15(26-16)13-10-14(13)19-21-8-7-17(23-19)22-12-3-1-11(2-4-12)9-18(24)25/h1-8,13-14H,9-10H2,(H,24,25)(H,21,22,23).
What are the key properties of 2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 385.88 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[2-(5-chlorothiophen-2-yl)cyclopropyl]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 90112991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).