3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol

C31H38F4N6O2 — CID 139498491

IUPAC3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol
SMILESC[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3c([nH]2)=NC(O)N(c2ccc([C@@H]4CCC[C@@H](CCN)N4)cc2)C=3)c1
InChIInChI=1S/C31H38F4N6O2/c1-18(37)4-2-5-19-14-24(28(32)27(15-19)43-31(33,34)35)26-16-21-17-41(30(42)40-29(21)39-26)23-10-8-20(9-11-23)25-7-3-6-22(38-25)12-13-36/h8-11,14-18,22,25,30,38,42H,2-7,12-13,36-37H2,1H3,(H,39,40)/t18-,22-,25-,30?/m0/s1
InChIKeyPLCHZWXBYNGCQE-MZNSWDJISA-N
MW602.68 g/mol
LogP4.07
Rot. Bonds10

About 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol

3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol (PubChem CID 139498491) has the molecular formula C31H38F4N6O2 and a molecular weight of 602.68 g/mol. Its IUPAC name is 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol.

Molecular Properties

Compound Name3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol
PubChem CID139498491
Molecular FormulaC31H38F4N6O2
Molecular Weight602.68 g/mol
Exact Mass602.30
IUPAC Name3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol
SMILESC[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3c([nH]2)=NC(O)N(c2ccc([C@@H]4CCC[C@@H](CCN)N4)cc2)C=3)c1
InChIInChI=1S/C31H38F4N6O2/c1-18(37)4-2-5-19-14-24(28(32)27(15-19)43-31(33,34)35)26-16-21-17-41(30(42)40-29(21)39-26)23-10-8-20(9-11-23)25-7-3-6-22(38-25)12-13-36/h8-11,14-18,22,25,30,38,42H,2-7,12-13,36-37H2,1H3,(H,39,40)/t18-,22-,25-,30?/m0/s1
InChIKeyPLCHZWXBYNGCQE-MZNSWDJISA-N
XLogP4.07
TPSA124.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol?
The IUPAC name of 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol (CID 139498491) is 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol.
What is the SMILES notation for 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol?
The canonical SMILES for 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol is C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3c([nH]2)=NC(O)N(c2ccc([C@@H]4CCC[C@@H](CCN)N4)cc2)C=3)c1.
What is the InChIKey of 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol?
The InChIKey is PLCHZWXBYNGCQE-MZNSWDJISA-N. The full InChI is InChI=1S/C31H38F4N6O2/c1-18(37)4-2-5-19-14-24(28(32)27(15-19)43-31(33,34)35)26-16-21-17-41(30(42)40-29(21)39-26)23-10-8-20(9-11-23)25-7-3-6-22(38-25)12-13-36/h8-11,14-18,22,25,30,38,42H,2-7,12-13,36-37H2,1H3,(H,39,40)/t18-,22-,25-,30?/m0/s1.
What are the key properties of 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol?
3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol has a molecular weight of 602.68 g/mol, XLogP of 4.07, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol is sourced from PubChem (CID 139498491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).