2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid

C28H26N6O3 — CID 89487718

IUPAC2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cnc(-c2nn(Cc3cccc(C(C)(C)C(=O)O)c3)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C28H26N6O3/c1-28(2,27(35)36)19-8-6-7-18(15-19)17-34-22-10-5-4-9-21(22)24(33-34)26-30-16-23(37-3)25(32-26)31-20-11-13-29-14-12-20/h4-16H,17H2,1-3H3,(H,35,36)(H,29,30,31,32)
InChIKeyBASLPYZSLNAXJI-UHFFFAOYSA-N
MW494.56 g/mol
LogP5.05
Rot. Bonds8

About 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid

2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid (PubChem CID 89487718) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid
PubChem CID89487718
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cnc(-c2nn(Cc3cccc(C(C)(C)C(=O)O)c3)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C28H26N6O3/c1-28(2,27(35)36)19-8-6-7-18(15-19)17-34-22-10-5-4-9-21(22)24(33-34)26-30-16-23(37-3)25(32-26)31-20-11-13-29-14-12-20/h4-16H,17H2,1-3H3,(H,35,36)(H,29,30,31,32)
InChIKeyBASLPYZSLNAXJI-UHFFFAOYSA-N
XLogP5.05
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid (CID 89487718) is 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid is COc1cnc(-c2nn(Cc3cccc(C(C)(C)C(=O)O)c3)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid?
The InChIKey is BASLPYZSLNAXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-28(2,27(35)36)19-8-6-7-18(15-19)17-34-22-10-5-4-9-21(22)24(33-34)26-30-16-23(37-3)25(32-26)31-20-11-13-29-14-12-20/h4-16H,17H2,1-3H3,(H,35,36)(H,29,30,31,32).
What are the key properties of 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid?
2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid has a molecular weight of 494.56 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 89487718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).