4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane

C25H32F3N5O2 — CID 156871960

IUPAC4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane
SMILESCC.OC1CNCCC1(O)Cn1ccc2c(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)ncnc21
InChIInChI=1S/C23H26F3N5O2.C2H6/c24-23(25,26)16-3-1-15(2-4-16)12-31(17-5-6-17)21-18-7-10-30(20(18)28-14-29-21)13-22(33)8-9-27-11-19(22)32;1-2/h1-4,7,10,14,17,19,27,32-33H,5-6,8-9,11-13H2;1-2H3
InChIKeyLJPGEYDDYIUDMQ-UHFFFAOYSA-N
MW491.56 g/mol
LogP3.73
Rot. Bonds6

About 4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane

4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane (PubChem CID 156871960) has the molecular formula C25H32F3N5O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane.

Molecular Properties

Compound Name4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane
PubChem CID156871960
Molecular FormulaC25H32F3N5O2
Molecular Weight491.56 g/mol
Exact Mass491.25
IUPAC Name4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane
SMILESCC.OC1CNCCC1(O)Cn1ccc2c(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)ncnc21
InChIInChI=1S/C23H26F3N5O2.C2H6/c24-23(25,26)16-3-1-15(2-4-16)12-31(17-5-6-17)21-18-7-10-30(20(18)28-14-29-21)13-22(33)8-9-27-11-19(22)32;1-2/h1-4,7,10,14,17,19,27,32-33H,5-6,8-9,11-13H2;1-2H3
InChIKeyLJPGEYDDYIUDMQ-UHFFFAOYSA-N
XLogP3.73
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one
CID 167577620
2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
CID 156872141
1-[(3R,4R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R)-4-[[4-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-fluoropiperidin-1-yl]propan-2-one;1-[(3R,4R)-4-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one
CID 167630390
2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide
CID 156871963
2-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872063
methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate
CID 156872010
1-[(3S,4S)-4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]propan-2-one
CID 167541118
4-N-cyclopropyl-5-fluoro-6-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 156511805
[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid
CID 156500573
1-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]propan-2-one
CID 167584984
2-[4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]purin-9-yl]methyl]piperidin-1-yl]-2-methylpropanamide
CID 156872197
2-[4-[[4-[cyclopropyl-[[4-[ethenyl-(methylideneamino)amino]-2-fluorophenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
CID 156872047

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane?
The IUPAC name of 4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane (CID 156871960) is 4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane.
What is the SMILES notation for 4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane?
The canonical SMILES for 4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane is CC.OC1CNCCC1(O)Cn1ccc2c(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)ncnc21.
What is the InChIKey of 4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane?
The InChIKey is LJPGEYDDYIUDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2.C2H6/c24-23(25,26)16-3-1-15(2-4-16)12-31(17-5-6-17)21-18-7-10-30(20(18)28-14-29-21)13-22(33)8-9-27-11-19(22)32;1-2/h1-4,7,10,14,17,19,27,32-33H,5-6,8-9,11-13H2;1-2H3.
What are the key properties of 4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane?
4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane has a molecular weight of 491.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-3,4-diol;ethane is sourced from PubChem (CID 156871960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).