1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol

C22H23N5O2 — CID 170352325

IUPAC1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol
SMILESNc1n[nH]c2c(C#CC3(O)CCCC3)cc(-c3ccnc(NC4COC4)c3)cc12
InChIInChI=1S/C22H23N5O2/c23-21-18-10-16(14-4-8-24-19(11-14)25-17-12-29-13-17)9-15(20(18)26-27-21)3-7-22(28)5-1-2-6-22/h4,8-11,17,28H,1-2,5-6,12-13H2,(H,24,25)(H3,23,26,27)
InChIKeyMRILVPOKLPNLME-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.67
Rot. Bonds3

About 1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol

1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol (PubChem CID 170352325) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol
PubChem CID170352325
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol
SMILESNc1n[nH]c2c(C#CC3(O)CCCC3)cc(-c3ccnc(NC4COC4)c3)cc12
InChIInChI=1S/C22H23N5O2/c23-21-18-10-16(14-4-8-24-19(11-14)25-17-12-29-13-17)9-15(20(18)26-27-21)3-7-22(28)5-1-2-6-22/h4,8-11,17,28H,1-2,5-6,12-13H2,(H,24,25)(H3,23,26,27)
InChIKeyMRILVPOKLPNLME-UHFFFAOYSA-N
XLogP2.67
TPSA109.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol?
The IUPAC name of 1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol (CID 170352325) is 1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol is Nc1n[nH]c2c(C#CC3(O)CCCC3)cc(-c3ccnc(NC4COC4)c3)cc12.
What is the InChIKey of 1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol?
The InChIKey is MRILVPOKLPNLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c23-21-18-10-16(14-4-8-24-19(11-14)25-17-12-29-13-17)9-15(20(18)26-27-21)3-7-22(28)5-1-2-6-22/h4,8-11,17,28H,1-2,5-6,12-13H2,(H,24,25)(H3,23,26,27).
What are the key properties of 1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol?
1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol has a molecular weight of 389.46 g/mol, XLogP of 2.67, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-amino-5-[2-(oxetan-3-ylamino)-4-pyridinyl]-1H-indazol-7-yl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 170352325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).