2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine

C29H25FN14O — CID 89495327

IUPAC2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine
SMILESFc1ccccc1Cn1nc(-c2ncc(OCCc3nn[nH]n3)c(N(CCc3nn[nH]n3)c3ccncc3)n2)c2ccccc21
InChIInChI=1S/C29H25FN14O/c30-22-7-3-1-5-19(22)18-44-23-8-4-2-6-21(23)27(38-44)28-32-17-24(45-16-12-26-36-41-42-37-26)29(33-28)43(20-9-13-31-14-10-20)15-11-25-34-39-40-35-25/h1-10,13-14,17H,11-12,15-16,18H2,(H,34,35,39,40)(H,36,37,41,42)
InChIKeyDLFWLAHAVCHDFG-UHFFFAOYSA-N
MW604.61 g/mol
LogP3.10
Rot. Bonds12

About 2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine

2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine (PubChem CID 89495327) has the molecular formula C29H25FN14O and a molecular weight of 604.61 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine
PubChem CID89495327
Molecular FormulaC29H25FN14O
Molecular Weight604.61 g/mol
Exact Mass604.23
IUPAC Name2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine
SMILESFc1ccccc1Cn1nc(-c2ncc(OCCc3nn[nH]n3)c(N(CCc3nn[nH]n3)c3ccncc3)n2)c2ccccc21
InChIInChI=1S/C29H25FN14O/c30-22-7-3-1-5-19(22)18-44-23-8-4-2-6-21(23)27(38-44)28-32-17-24(45-16-12-26-36-41-42-37-26)29(33-28)43(20-9-13-31-14-10-20)15-11-25-34-39-40-35-25/h1-10,13-14,17H,11-12,15-16,18H2,(H,34,35,39,40)(H,36,37,41,42)
InChIKeyDLFWLAHAVCHDFG-UHFFFAOYSA-N
XLogP3.10
TPSA177.88 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine (CID 89495327) is 2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine is Fc1ccccc1Cn1nc(-c2ncc(OCCc3nn[nH]n3)c(N(CCc3nn[nH]n3)c3ccncc3)n2)c2ccccc21.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine?
The InChIKey is DLFWLAHAVCHDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN14O/c30-22-7-3-1-5-19(22)18-44-23-8-4-2-6-21(23)27(38-44)28-32-17-24(45-16-12-26-36-41-42-37-26)29(33-28)43(20-9-13-31-14-10-20)15-11-25-34-39-40-35-25/h1-10,13-14,17H,11-12,15-16,18H2,(H,34,35,39,40)(H,36,37,41,42).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine?
2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine has a molecular weight of 604.61 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[2-(2H-tetrazol-5-yl)ethoxy]-N-[2-(2H-tetrazol-5-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 89495327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).