(3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol

C27H36N8O2 — CID 170154639

IUPAC(3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)c4cccnc34)c12
InChIInChI=1S/C27H36N8O2/c1-2-4-21(8-12-36)32-26-25-23(33-27(28)34-26)16-31-35(25)17-19-7-6-18(22-5-3-11-29-24(19)22)15-30-20-9-13-37-14-10-20/h3,5-7,11,16,20-21,30,36H,2,4,8-10,12-15,17H2,1H3,(H3,28,32,33,34)/t21-/m0/s1
InChIKeyBLHZHTYXCWCITK-NRFANRHFSA-N
MW504.64 g/mol
LogP3.24
Rot. Bonds11

About (3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol

(3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (PubChem CID 170154639) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is (3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
PubChem CID170154639
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Name(3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)c4cccnc34)c12
InChIInChI=1S/C27H36N8O2/c1-2-4-21(8-12-36)32-26-25-23(33-27(28)34-26)16-31-35(25)17-19-7-6-18(22-5-3-11-29-24(19)22)15-30-20-9-13-37-14-10-20/h3,5-7,11,16,20-21,30,36H,2,4,8-10,12-15,17H2,1H3,(H3,28,32,33,34)/t21-/m0/s1
InChIKeyBLHZHTYXCWCITK-NRFANRHFSA-N
XLogP3.24
TPSA136.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?
The IUPAC name of (3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (CID 170154639) is (3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol.
What is the SMILES notation for (3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?
The canonical SMILES for (3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)c4cccnc34)c12.
What is the InChIKey of (3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?
The InChIKey is BLHZHTYXCWCITK-NRFANRHFSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-2-4-21(8-12-36)32-26-25-23(33-27(28)34-26)16-31-35(25)17-19-7-6-18(22-5-3-11-29-24(19)22)15-30-20-9-13-37-14-10-20/h3,5-7,11,16,20-21,30,36H,2,4,8-10,12-15,17H2,1H3,(H3,28,32,33,34)/t21-/m0/s1.
What are the key properties of (3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?
(3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol has a molecular weight of 504.64 g/mol, XLogP of 3.24, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-amino-1-[[5-[(oxan-4-ylamino)methyl]quinolin-8-yl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is sourced from PubChem (CID 170154639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).