[3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol

C19H25N7OS — CID 166770008

IUPAC[3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
SMILESCc1cc2nc(NC3CC4CCCC(C3)N4)nc(Nc3cc(CO)[nH]n3)c2s1
InChIInChI=1S/C19H25N7OS/c1-10-5-15-17(28-10)18(23-16-8-14(9-27)25-26-16)24-19(22-15)21-13-6-11-3-2-4-12(7-13)20-11/h5,8,11-13,20,27H,2-4,6-7,9H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyIJNAOSJCZFRACA-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.04
Rot. Bonds5

About [3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol

[3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol (PubChem CID 166770008) has the molecular formula C19H25N7OS and a molecular weight of 399.52 g/mol. Its IUPAC name is [3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
PubChem CID166770008
Molecular FormulaC19H25N7OS
Molecular Weight399.52 g/mol
Exact Mass399.18
IUPAC Name[3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol
SMILESCc1cc2nc(NC3CC4CCCC(C3)N4)nc(Nc3cc(CO)[nH]n3)c2s1
InChIInChI=1S/C19H25N7OS/c1-10-5-15-17(28-10)18(23-16-8-14(9-27)25-26-16)24-19(22-15)21-13-6-11-3-2-4-12(7-13)20-11/h5,8,11-13,20,27H,2-4,6-7,9H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyIJNAOSJCZFRACA-UHFFFAOYSA-N
XLogP3.04
TPSA110.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
The IUPAC name of [3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol (CID 166770008) is [3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol is Cc1cc2nc(NC3CC4CCCC(C3)N4)nc(Nc3cc(CO)[nH]n3)c2s1.
What is the InChIKey of [3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
The InChIKey is IJNAOSJCZFRACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7OS/c1-10-5-15-17(28-10)18(23-16-8-14(9-27)25-26-16)24-19(22-15)21-13-6-11-3-2-4-12(7-13)20-11/h5,8,11-13,20,27H,2-4,6-7,9H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of [3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol?
[3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol has a molecular weight of 399.52 g/mol, XLogP of 3.04, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(9-azabicyclo[3.3.1]nonan-3-ylamino)-6-methylthieno[3,2-d]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 166770008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).