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

C26H40N8O2 — CID 166685063

IUPAC(3S)-3-[[5-amino-1-[[3-methoxy-5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C(C)C)CC4)cc3OC)c12
InChIInChI=1S/C26H40N8O2/c1-5-6-20(9-12-35)30-25-24-21(31-26(27)32-25)15-29-34(24)16-22-23(36-4)13-19(14-28-22)18-7-10-33(11-8-18)17(2)3/h13-15,17-18,20,35H,5-12,16H2,1-4H3,(H3,27,30,31,32)/t20-/m0/s1
InChIKeyIECNMGUTZUJUNE-FQEVSTJZSA-N
MW496.66 g/mol
LogP3.41
Rot. Bonds11

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

(3S)-3-[[5-amino-1-[[3-methoxy-5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (PubChem CID 166685063) has the molecular formula C26H40N8O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is (3S)-3-[[5-amino-1-[[3-methoxy-5-(1-propan-2-ylpiperidin-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-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
PubChem CID166685063
Molecular FormulaC26H40N8O2
Molecular Weight496.66 g/mol
Exact Mass496.33
IUPAC Name(3S)-3-[[5-amino-1-[[3-methoxy-5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C(C)C)CC4)cc3OC)c12
InChIInChI=1S/C26H40N8O2/c1-5-6-20(9-12-35)30-25-24-21(31-26(27)32-25)15-29-34(24)16-22-23(36-4)13-19(14-28-22)18-7-10-33(11-8-18)17(2)3/h13-15,17-18,20,35H,5-12,16H2,1-4H3,(H3,27,30,31,32)/t20-/m0/s1
InChIKeyIECNMGUTZUJUNE-FQEVSTJZSA-N
XLogP3.41
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-amino-1-[[3-methoxy-5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]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-[[3-methoxy-5-(1-propan-2-ylpiperidin-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-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (CID 166685063) is (3S)-3-[[5-amino-1-[[3-methoxy-5-(1-propan-2-ylpiperidin-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-(1-propan-2-ylpiperidin-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-(1-propan-2-ylpiperidin-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(C4CCN(C(C)C)CC4)cc3OC)c12.
What is the InChIKey of (3S)-3-[[5-amino-1-[[3-methoxy-5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?
The InChIKey is IECNMGUTZUJUNE-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H40N8O2/c1-5-6-20(9-12-35)30-25-24-21(31-26(27)32-25)15-29-34(24)16-22-23(36-4)13-19(14-28-22)18-7-10-33(11-8-18)17(2)3/h13-15,17-18,20,35H,5-12,16H2,1-4H3,(H3,27,30,31,32)/t20-/m0/s1.
What are the key properties of (3S)-3-[[5-amino-1-[[3-methoxy-5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol?
(3S)-3-[[5-amino-1-[[3-methoxy-5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol has a molecular weight of 496.66 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 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-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol is sourced from PubChem (CID 166685063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).