(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol

C24H35N7O3 — CID 146328525

IUPAC(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol
SMILESCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIInChI=1S/C24H35N7O3/c1-3-18(6-9-32)28-23-22-20(29-24(25)30-23)14-27-31(22)15-17-5-4-16(12-21(17)33-2)13-26-19-7-10-34-11-8-19/h4-5,12,14,18-19,26,32H,3,6-11,13,15H2,1-2H3,(H3,25,28,29,30)/t18-/m0/s1
InChIKeyXZKGUCTURBSLOD-SFHVURJKSA-N
MW469.59 g/mol
LogP2.31
Rot. Bonds11

About (3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol

(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol (PubChem CID 146328525) has the molecular formula C24H35N7O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol
PubChem CID146328525
Molecular FormulaC24H35N7O3
Molecular Weight469.59 g/mol
Exact Mass469.28
IUPAC Name(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol
SMILESCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIInChI=1S/C24H35N7O3/c1-3-18(6-9-32)28-23-22-20(29-24(25)30-23)14-27-31(22)15-17-5-4-16(12-21(17)33-2)13-26-19-7-10-34-11-8-19/h4-5,12,14,18-19,26,32H,3,6-11,13,15H2,1-2H3,(H3,25,28,29,30)/t18-/m0/s1
InChIKeyXZKGUCTURBSLOD-SFHVURJKSA-N
XLogP2.31
TPSA132.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol?
The IUPAC name of (3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol (CID 146328525) is (3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol.
What is the SMILES notation for (3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol?
The canonical SMILES for (3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol is CC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12.
What is the InChIKey of (3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol?
The InChIKey is XZKGUCTURBSLOD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H35N7O3/c1-3-18(6-9-32)28-23-22-20(29-24(25)30-23)14-27-31(22)15-17-5-4-16(12-21(17)33-2)13-26-19-7-10-34-11-8-19/h4-5,12,14,18-19,26,32H,3,6-11,13,15H2,1-2H3,(H3,25,28,29,30)/t18-/m0/s1.
What are the key properties of (3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol?
(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol has a molecular weight of 469.59 g/mol, XLogP of 2.31, 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-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol is sourced from PubChem (CID 146328525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).