2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol

C21H18N6OS — CID 10216184

IUPAC2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C21H18N6OS/c28-9-7-13-1-3-15(4-2-13)24-21-25-18-8-10-29-19(18)20(26-21)23-16-5-6-17-14(11-16)12-22-27-17/h1-6,8,10-12,28H,7,9H2,(H,22,27)(H2,23,24,25,26)
InChIKeyZMZKBMVSPVYPQG-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.59
Rot. Bonds6

About 2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol

2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol (PubChem CID 10216184) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol
PubChem CID10216184
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C21H18N6OS/c28-9-7-13-1-3-15(4-2-13)24-21-25-18-8-10-29-19(18)20(26-21)23-16-5-6-17-14(11-16)12-22-27-17/h1-6,8,10-12,28H,7,9H2,(H,22,27)(H2,23,24,25,26)
InChIKeyZMZKBMVSPVYPQG-UHFFFAOYSA-N
XLogP4.59
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol?
The IUPAC name of 2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol (CID 10216184) is 2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol.
What is the SMILES notation for 2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol?
The canonical SMILES for 2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol is OCCc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.
What is the InChIKey of 2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol?
The InChIKey is ZMZKBMVSPVYPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c28-9-7-13-1-3-15(4-2-13)24-21-25-18-8-10-29-19(18)20(26-21)23-16-5-6-17-14(11-16)12-22-27-17/h1-6,8,10-12,28H,7,9H2,(H,22,27)(H2,23,24,25,26).
What are the key properties of 2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol?
2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol has a molecular weight of 402.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]ethanol is sourced from PubChem (CID 10216184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).