N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide

C22H27F3N6O3 — CID 134417048

IUPACN-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide
SMILESC=CN(C[C@H]1C[C@@H](n2ccc3c(NC(=O)C(F)(F)F)ncnc32)[C@H](O)[C@@H]1O)C(/C=N/C)=C(C)C
InChIInChI=1S/C22H27F3N6O3/c1-5-30(16(9-26-4)12(2)3)10-13-8-15(18(33)17(13)32)31-7-6-14-19(27-11-28-20(14)31)29-21(34)22(23,24)25/h5-7,9,11,13,15,17-18,32-33H,1,8,10H2,2-4H3,(H,27,28,29,34)/b26-9+/t13-,15-,17-,18+/m1/s1
InChIKeyZFBOWCVNJIQPSY-USSSTYPLSA-N
MW480.49 g/mol
LogP2.65
Rot. Bonds7

About N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide

N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 134417048) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide
PubChem CID134417048
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC NameN-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide
SMILESC=CN(C[C@H]1C[C@@H](n2ccc3c(NC(=O)C(F)(F)F)ncnc32)[C@H](O)[C@@H]1O)C(/C=N/C)=C(C)C
InChIInChI=1S/C22H27F3N6O3/c1-5-30(16(9-26-4)12(2)3)10-13-8-15(18(33)17(13)32)31-7-6-14-19(27-11-28-20(14)31)29-21(34)22(23,24)25/h5-7,9,11,13,15,17-18,32-33H,1,8,10H2,2-4H3,(H,27,28,29,34)/b26-9+/t13-,15-,17-,18+/m1/s1
InChIKeyZFBOWCVNJIQPSY-USSSTYPLSA-N
XLogP2.65
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide (CID 134417048) is N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide is C=CN(C[C@H]1C[C@@H](n2ccc3c(NC(=O)C(F)(F)F)ncnc32)[C@H](O)[C@@H]1O)C(/C=N/C)=C(C)C.
What is the InChIKey of N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is ZFBOWCVNJIQPSY-USSSTYPLSA-N. The full InChI is InChI=1S/C22H27F3N6O3/c1-5-30(16(9-26-4)12(2)3)10-13-8-15(18(33)17(13)32)31-7-6-14-19(27-11-28-20(14)31)29-21(34)22(23,24)25/h5-7,9,11,13,15,17-18,32-33H,1,8,10H2,2-4H3,(H,27,28,29,34)/b26-9+/t13-,15-,17-,18+/m1/s1.
What are the key properties of N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide?
N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 480.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 134417048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).