3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol

C20H20F3N5O2 — CID 156838111

IUPAC3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol
SMILESCC1(O)CN([C@@H]2COc3ccccc3[C@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C20H20F3N5O2/c1-19(29)8-28(9-19)13-7-30-14-5-3-2-4-11(14)16(13)27-18-12-6-15(20(21,22)23)26-17(12)24-10-25-18/h2-6,10,13,16,29H,7-9H2,1H3,(H2,24,25,26,27)/t13-,16-/m1/s1
InChIKeyKAPKKUQWSRICMY-CZUORRHYSA-N
MW419.41 g/mol
LogP2.96
Rot. Bonds3

About 3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol

3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol (PubChem CID 156838111) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol.

Molecular Properties

Compound Name3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol
PubChem CID156838111
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol
SMILESCC1(O)CN([C@@H]2COc3ccccc3[C@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C20H20F3N5O2/c1-19(29)8-28(9-19)13-7-30-14-5-3-2-4-11(14)16(13)27-18-12-6-15(20(21,22)23)26-17(12)24-10-25-18/h2-6,10,13,16,29H,7-9H2,1H3,(H2,24,25,26,27)/t13-,16-/m1/s1
InChIKeyKAPKKUQWSRICMY-CZUORRHYSA-N
XLogP2.96
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol?
The IUPAC name of 3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol (CID 156838111) is 3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol.
What is the SMILES notation for 3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol?
The canonical SMILES for 3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol is CC1(O)CN([C@@H]2COc3ccccc3[C@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1.
What is the InChIKey of 3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol?
The InChIKey is KAPKKUQWSRICMY-CZUORRHYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-19(29)8-28(9-19)13-7-30-14-5-3-2-4-11(14)16(13)27-18-12-6-15(20(21,22)23)26-17(12)24-10-25-18/h2-6,10,13,16,29H,7-9H2,1H3,(H2,24,25,26,27)/t13-,16-/m1/s1.
What are the key properties of 3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol?
3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol has a molecular weight of 419.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol is sourced from PubChem (CID 156838111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).