[(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol

C21H29N7O3 — CID 129108990

IUPAC[(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol
SMILESCCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](C(O)NCCOC)C4)nc32)cc1
InChIInChI=1S/C21H29N7O3/c1-3-31-17-8-6-16(7-9-17)28-19-18(26-27-28)13-23-21(25-19)24-15-5-4-14(12-15)20(29)22-10-11-30-2/h6-9,13-15,20,22,29H,3-5,10-12H2,1-2H3,(H,23,24,25)/t14-,15-,20?/m1/s1
InChIKeyDVWTVMJTJUYBFU-YNCRUDOASA-N
MW427.51 g/mol
LogP1.74
Rot. Bonds10

About [(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol

[(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol (PubChem CID 129108990) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is [(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol.

Molecular Properties

Compound Name[(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol
PubChem CID129108990
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name[(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol
SMILESCCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](C(O)NCCOC)C4)nc32)cc1
InChIInChI=1S/C21H29N7O3/c1-3-31-17-8-6-16(7-9-17)28-19-18(26-27-28)13-23-21(25-19)24-15-5-4-14(12-15)20(29)22-10-11-30-2/h6-9,13-15,20,22,29H,3-5,10-12H2,1-2H3,(H,23,24,25)/t14-,15-,20?/m1/s1
InChIKeyDVWTVMJTJUYBFU-YNCRUDOASA-N
XLogP1.74
TPSA119.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol?
The IUPAC name of [(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol (CID 129108990) is [(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol.
What is the SMILES notation for [(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol?
The canonical SMILES for [(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol is CCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](C(O)NCCOC)C4)nc32)cc1.
What is the InChIKey of [(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol?
The InChIKey is DVWTVMJTJUYBFU-YNCRUDOASA-N. The full InChI is InChI=1S/C21H29N7O3/c1-3-31-17-8-6-16(7-9-17)28-19-18(26-27-28)13-23-21(25-19)24-15-5-4-14(12-15)20(29)22-10-11-30-2/h6-9,13-15,20,22,29H,3-5,10-12H2,1-2H3,(H,23,24,25)/t14-,15-,20?/m1/s1.
What are the key properties of [(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol?
[(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol has a molecular weight of 427.51 g/mol, XLogP of 1.74, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]-(2-methoxyethylamino)methanol is sourced from PubChem (CID 129108990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).