4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C25H22F3N7O2 — CID 139518979

IUPAC4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C25H22F3N7O2/c1-13(36)33-17-6-7-18-20(21-22(29)31-12-32-23(21)35(18)11-17)14-2-4-15(5-3-14)24(37)34-19-10-16(8-9-30-19)25(26,27)28/h2-5,8-10,12,17H,6-7,11H2,1H3,(H,33,36)(H2,29,31,32)(H,30,34,37)/t17-/m1/s1
InChIKeyJQZFLSBIUNHHMU-QGZVFWFLSA-N
MW509.49 g/mol
LogP3.80
Rot. Bonds4

About 4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 139518979) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is 4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID139518979
Molecular FormulaC25H22F3N7O2
Molecular Weight509.49 g/mol
Exact Mass509.18
IUPAC Name4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C25H22F3N7O2/c1-13(36)33-17-6-7-18-20(21-22(29)31-12-32-23(21)35(18)11-17)14-2-4-15(5-3-14)24(37)34-19-10-16(8-9-30-19)25(26,27)28/h2-5,8-10,12,17H,6-7,11H2,1H3,(H,33,36)(H2,29,31,32)(H,30,34,37)/t17-/m1/s1
InChIKeyJQZFLSBIUNHHMU-QGZVFWFLSA-N
XLogP3.80
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-amino-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90304200
4-[4-amino-1-[1-(2-fluoro-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222862
4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90162877
4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223114
4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 150649638
4-[4-amino-1-[1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222802
4-[4-amino-1-[1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118692435
4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 138553358
4-[8-amino-3-[(3R)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510332
4-[8-amino-3-[(3R)-3-(propanoylamino)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144509992
4-[3-[(3S,6R)-1-acetyl-6-(trifluoromethyl)piperidin-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89389277
4-[4-amino-1-[1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222843

Frequently Asked Questions

What is the IUPAC name of 4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 139518979) is 4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc3n2C1.
What is the InChIKey of 4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JQZFLSBIUNHHMU-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c1-13(36)33-17-6-7-18-20(21-22(29)31-12-32-23(21)35(18)11-17)14-2-4-15(5-3-14)24(37)34-19-10-16(8-9-30-19)25(26,27)28/h2-5,8-10,12,17H,6-7,11H2,1H3,(H,33,36)(H2,29,31,32)(H,30,34,37)/t17-/m1/s1.
What are the key properties of 4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 509.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R)-8-acetamido-4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 139518979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).