4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline

C22H25F3N6O — CID 172623765

IUPAC4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline
SMILESFC(F)(F)C(Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1)[C@H]1CCNC1
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)19(15-5-6-26-12-15)29-16-3-1-14(2-4-16)18-11-17-20(30-18)27-13-28-21(17)31-7-9-32-10-8-31/h1-4,11,13,15,19,26,29H,5-10,12H2,(H,27,28,30)/t15-,19?/m0/s1
InChIKeyZCHUZWGFJIOZEB-FUKCDUGKSA-N
MW446.48 g/mol
LogP3.41
Rot. Bonds5

About 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline

4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline (PubChem CID 172623765) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline.

Molecular Properties

Compound Name4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline
PubChem CID172623765
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline
SMILESFC(F)(F)C(Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1)[C@H]1CCNC1
InChIInChI=1S/C22H25F3N6O/c23-22(24,25)19(15-5-6-26-12-15)29-16-3-1-14(2-4-16)18-11-17-20(30-18)27-13-28-21(17)31-7-9-32-10-8-31/h1-4,11,13,15,19,26,29H,5-10,12H2,(H,27,28,30)/t15-,19?/m0/s1
InChIKeyZCHUZWGFJIOZEB-FUKCDUGKSA-N
XLogP3.41
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline with MolForge

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Related Compounds

1-[(3S)-3-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 172623394
1-[3-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 172623777
1-[(3R)-3-[4-[(1R)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 172623778
1-[4-[(3R)-3-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]pyrrolidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 172623516
4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(1R)-2,2,2-trifluoro-1-piperidin-4-ylethyl]aniline
CID 172623752
4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2,2,2-trifluoro-1-piperidin-4-ylethyl)aniline
CID 172623522
4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]aniline
CID 172623883
1-[4-[(1S)-2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)anilino]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 172623414
1-[4-[(1R)-2,2,2-trifluoro-1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 172624074
N-[(4-tert-butyl-2-pyridinyl)methyl]-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
CID 171431535
4-[6-(1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 172556651
ethane;N-[4-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]phenyl]but-2-ynamide
CID 167469014

Frequently Asked Questions

What is the IUPAC name of 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline?
The IUPAC name of 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline (CID 172623765) is 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline.
What is the SMILES notation for 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline?
The canonical SMILES for 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline is FC(F)(F)C(Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1)[C@H]1CCNC1.
What is the InChIKey of 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline?
The InChIKey is ZCHUZWGFJIOZEB-FUKCDUGKSA-N. The full InChI is InChI=1S/C22H25F3N6O/c23-22(24,25)19(15-5-6-26-12-15)29-16-3-1-14(2-4-16)18-11-17-20(30-18)27-13-28-21(17)31-7-9-32-10-8-31/h1-4,11,13,15,19,26,29H,5-10,12H2,(H,27,28,30)/t15-,19?/m0/s1.
What are the key properties of 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline?
4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline has a molecular weight of 446.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-[(3S)-pyrrolidin-3-yl]ethyl]aniline is sourced from PubChem (CID 172623765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).