(1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

C20H23N9O2 — CID 144695421

IUPAC(1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESCOCCn1cc(-c2ccc(-n3nnc4cnc(NC5CC[C@@H](O)C5)nc43)cn2)cn1
InChIInChI=1S/C20H23N9O2/c1-31-7-6-28-12-13(9-23-28)17-5-3-15(10-21-17)29-19-18(26-27-29)11-22-20(25-19)24-14-2-4-16(30)8-14/h3,5,9-12,14,16,30H,2,4,6-8H2,1H3,(H,22,24,25)/t14?,16-/m1/s1
InChIKeyDXRNIPFLMVCLEF-BZSJEYESSA-N
MW421.47 g/mol
LogP1.44
Rot. Bonds7

About (1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

(1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 144695421) has the molecular formula C20H23N9O2 and a molecular weight of 421.47 g/mol. Its IUPAC name is (1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
PubChem CID144695421
Molecular FormulaC20H23N9O2
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Name(1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
SMILESCOCCn1cc(-c2ccc(-n3nnc4cnc(NC5CC[C@@H](O)C5)nc43)cn2)cn1
InChIInChI=1S/C20H23N9O2/c1-31-7-6-28-12-13(9-23-28)17-5-3-15(10-21-17)29-19-18(26-27-29)11-22-20(25-19)24-14-2-4-16(30)8-14/h3,5,9-12,14,16,30H,2,4,6-8H2,1H3,(H,22,24,25)/t14?,16-/m1/s1
InChIKeyDXRNIPFLMVCLEF-BZSJEYESSA-N
XLogP1.44
TPSA128.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The IUPAC name of (1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 144695421) is (1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for (1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The canonical SMILES for (1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is COCCn1cc(-c2ccc(-n3nnc4cnc(NC5CC[C@@H](O)C5)nc43)cn2)cn1.
What is the InChIKey of (1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
The InChIKey is DXRNIPFLMVCLEF-BZSJEYESSA-N. The full InChI is InChI=1S/C20H23N9O2/c1-31-7-6-28-12-13(9-23-28)17-5-3-15(10-21-17)29-19-18(26-27-29)11-22-20(25-19)24-14-2-4-16(30)8-14/h3,5,9-12,14,16,30H,2,4,6-8H2,1H3,(H,22,24,25)/t14?,16-/m1/s1.
What are the key properties of (1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?
(1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 421.47 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[[3-[6-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 144695421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).