trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

C20H21FN8O3 — CID 90389986

IUPACtrans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(N5CCOCC5=O)c(F)c4)c3n2)C1
InChIInChI=1S/C20H21FN8O3/c21-14-8-13(3-4-16(14)28-5-6-32-10-17(28)30)29-19-15(26-27-29)9-23-20(25-19)24-12-2-1-11(7-12)18(22)31/h3-4,8-9,11-12H,1-2,5-7,10H2,(H2,22,31)(H,23,24,25)/t11-,12-/m1/s1
InChIKeyNKQLNYWAEMSQOL-VXGBXAGGSA-N
MW440.44 g/mol
LogP0.78
Rot. Bonds5

About trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 90389986) has the molecular formula C20H21FN8O3 and a molecular weight of 440.44 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
PubChem CID90389986
Molecular FormulaC20H21FN8O3
Molecular Weight440.44 g/mol
Exact Mass440.17
IUPAC Nametrans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(N5CCOCC5=O)c(F)c4)c3n2)C1
InChIInChI=1S/C20H21FN8O3/c21-14-8-13(3-4-16(14)28-5-6-32-10-17(28)30)29-19-15(26-27-29)9-23-20(25-19)24-12-2-1-11(7-12)18(22)31/h3-4,8-9,11-12H,1-2,5-7,10H2,(H2,22,31)(H,23,24,25)/t11-,12-/m1/s1
InChIKeyNKQLNYWAEMSQOL-VXGBXAGGSA-N
XLogP0.78
TPSA141.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 90389986) is trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is NC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(N5CCOCC5=O)c(F)c4)c3n2)C1.
What is the InChIKey of trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is NKQLNYWAEMSQOL-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H21FN8O3/c21-14-8-13(3-4-16(14)28-5-6-32-10-17(28)30)29-19-15(26-27-29)9-23-20(25-19)24-12-2-1-11(7-12)18(22)31/h3-4,8-9,11-12H,1-2,5-7,10H2,(H2,22,31)(H,23,24,25)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 440.44 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 90389986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).