trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

C21H27N7O3 — CID 90390270

IUPACtrans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESCC(C)(CCO)Oc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](C(N)=O)C4)nc32)cc1
InChIInChI=1S/C21H27N7O3/c1-21(2,9-10-29)31-16-7-5-15(6-8-16)28-19-17(26-27-28)12-23-20(25-19)24-14-4-3-13(11-14)18(22)30/h5-8,12-14,29H,3-4,9-11H2,1-2H3,(H2,22,30)(H,23,24,25)/t13-,14-/m1/s1
InChIKeyPNKKDXFVEPNMBM-ZIAGYGMSSA-N
MW425.49 g/mol
LogP1.82
Rot. Bonds8

About trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 90390270) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
PubChem CID90390270
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Nametrans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESCC(C)(CCO)Oc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](C(N)=O)C4)nc32)cc1
InChIInChI=1S/C21H27N7O3/c1-21(2,9-10-29)31-16-7-5-15(6-8-16)28-19-17(26-27-28)12-23-20(25-19)24-14-4-3-13(11-14)18(22)30/h5-8,12-14,29H,3-4,9-11H2,1-2H3,(H2,22,30)(H,23,24,25)/t13-,14-/m1/s1
InChIKeyPNKKDXFVEPNMBM-ZIAGYGMSSA-N
XLogP1.82
TPSA141.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

trans-N-[3-(4-methoxy-phenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-cyclohexane-1,4-diamine
CID 90389602
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]triazolo[4,5-b]pyridin-6-amine
CID 42602774
4-[8-(2-Fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 57395293
N-[4-(aminomethyl)cyclohexyl]-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 86279839
trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
CID 90389598
cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
CID 90389836
4-[[3-(4-Methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexane-1-carboxamide
CID 90389883
3-[4-[6-[(4-Ethylphenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]phenoxy]propan-1-ol
CID 71521092
1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 90655894
trans-(1S,3S)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
CID 90389596
cis-(1R,3S)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
CID 90389699
[4-[[3-(4-Methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 90390618

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 90390270) is trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is CC(C)(CCO)Oc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](C(N)=O)C4)nc32)cc1.
What is the InChIKey of trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is PNKKDXFVEPNMBM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-21(2,9-10-29)31-16-7-5-15(6-8-16)28-19-17(26-27-28)12-23-20(25-19)24-14-4-3-13(11-14)18(22)30/h5-8,12-14,29H,3-4,9-11H2,1-2H3,(H2,22,30)(H,23,24,25)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 90390270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).