(3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol

C23H34N8O2 — CID 165370809

IUPAC(3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIInChI=1S/C23H34N8O2/c1-3-4-17(7-10-32)28-22-21-18(29-23(24)30-22)13-27-31(21)14-19-20(33-2)11-16(12-26-19)15-5-8-25-9-6-15/h11-13,15,17,25,32H,3-10,14H2,1-2H3,(H3,24,28,29,30)/t17-/m0/s1
InChIKeyRTXMIDTYQYABCP-KRWDZBQOSA-N
MW454.58 g/mol
LogP2.29
Rot. Bonds10

About (3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol

(3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (PubChem CID 165370809) has the molecular formula C23H34N8O2 and a molecular weight of 454.58 g/mol. Its IUPAC name is (3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
PubChem CID165370809
Molecular FormulaC23H34N8O2
Molecular Weight454.58 g/mol
Exact Mass454.28
IUPAC Name(3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIInChI=1S/C23H34N8O2/c1-3-4-17(7-10-32)28-22-21-18(29-23(24)30-22)13-27-31(21)14-19-20(33-2)11-16(12-26-19)15-5-8-25-9-6-15/h11-13,15,17,25,32H,3-10,14H2,1-2H3,(H3,24,28,29,30)/t17-/m0/s1
InChIKeyRTXMIDTYQYABCP-KRWDZBQOSA-N
XLogP2.29
TPSA136.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?
The IUPAC name of (3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (CID 165370809) is (3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol.
What is the SMILES notation for (3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?
The canonical SMILES for (3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCNCC4)cc3OC)c12.
What is the InChIKey of (3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?
The InChIKey is RTXMIDTYQYABCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H34N8O2/c1-3-4-17(7-10-32)28-22-21-18(29-23(24)30-22)13-27-31(21)14-19-20(33-2)11-16(12-26-19)15-5-8-25-9-6-15/h11-13,15,17,25,32H,3-10,14H2,1-2H3,(H3,24,28,29,30)/t17-/m0/s1.
What are the key properties of (3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?
(3S)-3-[[5-amino-1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol has a molecular weight of 454.58 g/mol, XLogP of 2.29, 10 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-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is sourced from PubChem (CID 165370809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).