4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C22H17F3N6O — CID 167439340

IUPAC4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=C(C)c1cn(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc12
InChIInChI=1S/C22H17F3N6O/c1-12(2)16-10-31(19-18(16)28-11-29-20(19)26)15-5-3-13(4-6-15)21(32)30-17-9-14(7-8-27-17)22(23,24)25/h3-11H,1H2,2H3,(H2,26,28,29)(H,27,30,32)
InChIKeyGTXSKPLYNDSUEN-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.70
Rot. Bonds4

About 4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 167439340) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is 4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID167439340
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=C(C)c1cn(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc12
InChIInChI=1S/C22H17F3N6O/c1-12(2)16-10-31(19-18(16)28-11-29-20(19)26)15-5-3-13(4-6-15)21(32)30-17-9-14(7-8-27-17)22(23,24)25/h3-11H,1H2,2H3,(H2,26,28,29)(H,27,30,32)
InChIKeyGTXSKPLYNDSUEN-UHFFFAOYSA-N
XLogP4.70
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 167439414
4-[7-amino-3-[1-[(2R)-2-hydroxypropanoyl]piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 167439385
4-[7-amino-3-[1-(2-hydroxypropanoyl)piperidin-3-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 175381899
4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339
3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 86764302
2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 99819963
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
8-amino-N,N,3-trimethyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazine-5-carboxamide
CID 71222941
4-[7-amino-3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118173602
4-[8-amino-3-[(1S)-1-(but-2-ynoylamino)ethyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 129126138
4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90316437

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 167439340) is 4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=C(C)c1cn(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)ncnc12.
What is the InChIKey of 4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is GTXSKPLYNDSUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O/c1-12(2)16-10-31(19-18(16)28-11-29-20(19)26)15-5-3-13(4-6-15)21(32)30-17-9-14(7-8-27-17)22(23,24)25/h3-11H,1H2,2H3,(H2,26,28,29)(H,27,30,32).
What are the key properties of 4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 438.41 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 167439340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).