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

C21H25N7O3 — CID 90391124

IUPACtrans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(OC5CCOCC5)cc4)c3n2)C1
InChIInChI=1S/C21H25N7O3/c22-19(29)13-1-2-14(11-13)24-21-23-12-18-20(25-21)28(27-26-18)15-3-5-16(6-4-15)31-17-7-9-30-10-8-17/h3-6,12-14,17H,1-2,7-11H2,(H2,22,29)(H,23,24,25)/t13-,14-/m1/s1
InChIKeyWRYLPEGCXQSVOS-ZIAGYGMSSA-N
MW423.48 g/mol
LogP1.83
Rot. Bonds6

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

trans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 90391124) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
PubChem CID90391124
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Nametrans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(OC5CCOCC5)cc4)c3n2)C1
InChIInChI=1S/C21H25N7O3/c22-19(29)13-1-2-14(11-13)24-21-23-12-18-20(25-21)28(27-26-18)15-3-5-16(6-4-15)31-17-7-9-30-10-8-17/h3-6,12-14,17H,1-2,7-11H2,(H2,22,29)(H,23,24,25)/t13-,14-/m1/s1
InChIKeyWRYLPEGCXQSVOS-ZIAGYGMSSA-N
XLogP1.83
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 44580430
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CID 57395293
CID 57395293
CID 71667612
CID 71667612
CID 86279839
CID 86279839
CID 90389598
CID 90389598
CID 90389836
CID 90389836
CID 90389883
CID 90389883
CID 3228200
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CID 44448737
CID 44448737

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 90391124) is trans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is NC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(OC5CCOCC5)cc4)c3n2)C1.
What is the InChIKey of trans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is WRYLPEGCXQSVOS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H25N7O3/c22-19(29)13-1-2-14(11-13)24-21-23-12-18-20(25-21)28(27-26-18)15-3-5-16(6-4-15)31-17-7-9-30-10-8-17/h3-6,12-14,17H,1-2,7-11H2,(H2,22,29)(H,23,24,25)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 1.83, 6 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-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 90391124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).