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

C20H25N7O4 — CID 129109003

IUPACtrans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESCOC(O)CCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](C(N)=O)C4)nc32)cc1
InChIInChI=1S/C20H25N7O4/c1-30-17(28)8-9-31-15-6-4-14(5-7-15)27-19-16(25-26-27)11-22-20(24-19)23-13-3-2-12(10-13)18(21)29/h4-7,11-13,17,28H,2-3,8-10H2,1H3,(H2,21,29)(H,22,23,24)/t12-,13-,17?/m1/s1
InChIKeyGEVDLGPRRMPCHV-NURAXWSTSA-N
MW427.47 g/mol
LogP1.01
Rot. Bonds9

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

trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 129109003) has the molecular formula C20H25N7O4 and a molecular weight of 427.47 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
PubChem CID129109003
Molecular FormulaC20H25N7O4
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC Nametrans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESCOC(O)CCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](C(N)=O)C4)nc32)cc1
InChIInChI=1S/C20H25N7O4/c1-30-17(28)8-9-31-15-6-4-14(5-7-15)27-19-16(25-26-27)11-22-20(24-19)23-13-3-2-12(10-13)18(21)29/h4-7,11-13,17,28H,2-3,8-10H2,1H3,(H2,21,29)(H,22,23,24)/t12-,13-,17?/m1/s1
InChIKeyGEVDLGPRRMPCHV-NURAXWSTSA-N
XLogP1.01
TPSA150.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 129109003) is trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is COC(O)CCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](C(N)=O)C4)nc32)cc1.
What is the InChIKey of trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is GEVDLGPRRMPCHV-NURAXWSTSA-N. The full InChI is InChI=1S/C20H25N7O4/c1-30-17(28)8-9-31-15-6-4-14(5-7-15)27-19-16(25-26-27)11-22-20(24-19)23-13-3-2-12(10-13)18(21)29/h4-7,11-13,17,28H,2-3,8-10H2,1H3,(H2,21,29)(H,22,23,24)/t12-,13-,17?/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 1.01, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 129109003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).