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

C25H37N7O3 — CID 146328722

IUPAC(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIInChI=1S/C25H37N7O3/c1-3-4-20(7-10-33)29-24-23-21(30-25(26)31-24)15-28-32(23)16-18-6-5-17(13-22(18)34-2)14-27-19-8-11-35-12-9-19/h5-6,13,15,19-20,27,33H,3-4,7-12,14,16H2,1-2H3,(H3,26,29,30,31)/t20-/m0/s1
InChIKeyPVTVUOZOPYPPBJ-FQEVSTJZSA-N
MW483.62 g/mol
LogP2.70
Rot. Bonds12

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

(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol (PubChem CID 146328722) has the molecular formula C25H37N7O3 and a molecular weight of 483.62 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]hexan-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]hexan-1-ol
PubChem CID146328722
Molecular FormulaC25H37N7O3
Molecular Weight483.62 g/mol
Exact Mass483.30
IUPAC Name(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIInChI=1S/C25H37N7O3/c1-3-4-20(7-10-33)29-24-23-21(30-25(26)31-24)15-28-32(23)16-18-6-5-17(13-22(18)34-2)14-27-19-8-11-35-12-9-19/h5-6,13,15,19-20,27,33H,3-4,7-12,14,16H2,1-2H3,(H3,26,29,30,31)/t20-/m0/s1
InChIKeyPVTVUOZOPYPPBJ-FQEVSTJZSA-N
XLogP2.70
TPSA132.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 52.70
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]hexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

Bms-690514
CID 11349170
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]triazolo[4,5-b]pyridin-6-amine
CID 42602774
(2S)-1-[4-[3-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
CID 57390669
(S)-1-(4-{4-[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-ylamino]-phenyl}-piperazin-1-yl)-propan-2-ol
CID 57399414
[7-(2-Methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-yl]-(3-morpholin-4-yl-phenyl)-amine
CID 57399415
7-(2-methoxyphenyl)-N-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57402936
8-(4-Methoxyphenyl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59199121
Pyrazolo[1,5-b]pyridazine deriv. 42
CID 6539384
5-[3-(3-Methoxyphenyl)propyl]-2-phenylpyrazolo[4,3-d]pyrimidin-7-amine
CID 118708236
(2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162643942
(2S)-2-[[6-[2-methoxy-4-[(2-piperazin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162646903
(2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162666226

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]hexan-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]hexan-1-ol (CID 146328722) is (3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-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]hexan-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]hexan-1-ol is CCC[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]hexan-1-ol?
The InChIKey is PVTVUOZOPYPPBJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H37N7O3/c1-3-4-20(7-10-33)29-24-23-21(30-25(26)31-24)15-28-32(23)16-18-6-5-17(13-22(18)34-2)14-27-19-8-11-35-12-9-19/h5-6,13,15,19-20,27,33H,3-4,7-12,14,16H2,1-2H3,(H3,26,29,30,31)/t20-/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]hexan-1-ol?
(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol has a molecular weight of 483.62 g/mol, XLogP of 2.70, 12 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]hexan-1-ol is sourced from PubChem (CID 146328722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).