3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

C25H27N7O3 — CID 134498242

IUPAC3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESCNc1ncc(C(CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cn1
InChIInChI=1S/C25H27N7O3/c1-26-25-28-13-18(14-29-25)22(12-23(33)34)32-21-7-6-20(11-17(21)15-30-32)35-10-8-19-5-4-16-3-2-9-27-24(16)31-19/h4-7,11,13-15,22H,2-3,8-10,12H2,1H3,(H,27,31)(H,33,34)(H,26,28,29)
InChIKeyZDYUDVAOUGUHGA-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.31
Rot. Bonds9

About 3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 134498242) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
PubChem CID134498242
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESCNc1ncc(C(CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cn1
InChIInChI=1S/C25H27N7O3/c1-26-25-28-13-18(14-29-25)22(12-23(33)34)32-21-7-6-20(11-17(21)15-30-32)35-10-8-19-5-4-16-3-2-9-27-24(16)31-19/h4-7,11,13-15,22H,2-3,8-10,12H2,1H3,(H,27,31)(H,33,34)(H,26,28,29)
InChIKeyZDYUDVAOUGUHGA-UHFFFAOYSA-N
XLogP3.31
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 134498242) is 3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is CNc1ncc(C(CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)cn1.
What is the InChIKey of 3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The InChIKey is ZDYUDVAOUGUHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-26-25-28-13-18(14-29-25)22(12-23(33)34)32-21-7-6-20(11-17(21)15-30-32)35-10-8-19-5-4-16-3-2-9-27-24(16)31-19/h4-7,11,13-15,22H,2-3,8-10,12H2,1H3,(H,27,31)(H,33,34)(H,26,28,29).
What are the key properties of 3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid has a molecular weight of 473.54 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)pyrimidin-5-yl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134498242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).