5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid

C26H24F4N6O3 — CID 162413026

IUPAC5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid
SMILESCC(C)NCc1cc(C(F)(F)F)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(C(=O)O)c12
InChIInChI=1S/C26H24F4N6O3/c1-13(2)31-8-14-7-21(26(28,29)30)32-9-16(14)18-11-34-25(36-12-35-22(23(18)36)24(37)38)33-10-17-15-5-6-39-20(15)4-3-19(17)27/h3-4,7,9,11-13,31H,5-6,8,10H2,1-2H3,(H,33,34)(H,37,38)
InChIKeyRRYFCECECBSDPT-UHFFFAOYSA-N
MW544.51 g/mol
LogP4.69
Rot. Bonds8

About 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid

5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid (PubChem CID 162413026) has the molecular formula C26H24F4N6O3 and a molecular weight of 544.51 g/mol. Its IUPAC name is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid.

Molecular Properties

Compound Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid
PubChem CID162413026
Molecular FormulaC26H24F4N6O3
Molecular Weight544.51 g/mol
Exact Mass544.18
IUPAC Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid
SMILESCC(C)NCc1cc(C(F)(F)F)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(C(=O)O)c12
InChIInChI=1S/C26H24F4N6O3/c1-13(2)31-8-14-7-21(26(28,29)30)32-9-16(14)18-11-34-25(36-12-35-22(23(18)36)24(37)38)33-10-17-15-5-6-39-20(15)4-3-19(17)27/h3-4,7,9,11-13,31H,5-6,8,10H2,1-2H3,(H,33,34)(H,37,38)
InChIKeyRRYFCECECBSDPT-UHFFFAOYSA-N
XLogP4.69
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902757
US10087188, Example 172
CID 121455794
Ethyl 8-bromo-5-(((5-fluoro-2,3-
CID 132257421
Ethyl 5-(furan-2-ylmethylamino)-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580134
Ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580138
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-N-methyl-8-phenylimidazo[1,5-c]pyrimidine-1-carboxamide
CID 155580140
Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580169
Ethyl 5-[(2-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580189
Ethyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580193
Ethyl 5-(1,3-benzodioxol-4-ylmethylamino)-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 156012672
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283564
US10040805, Example 1
CID 121455019

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid?
The IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid (CID 162413026) is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid.
What is the SMILES notation for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid?
The canonical SMILES for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid is CC(C)NCc1cc(C(F)(F)F)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(C(=O)O)c12.
What is the InChIKey of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid?
The InChIKey is RRYFCECECBSDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O3/c1-13(2)31-8-14-7-21(26(28,29)30)32-9-16(14)18-11-34-25(36-12-35-22(23(18)36)24(37)38)33-10-17-15-5-6-39-20(15)4-3-19(17)27/h3-4,7,9,11-13,31H,5-6,8,10H2,1-2H3,(H,33,34)(H,37,38).
What are the key properties of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid?
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid has a molecular weight of 544.51 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[(propan-2-ylamino)methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid is sourced from PubChem (CID 162413026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).