1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H25N5O3 — CID 137258216

IUPAC1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(OCC(O)CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)c1
InChIInChI=1S/C19H25N5O3/c1-12-6-5-7-14(8-12)27-11-13(25)9-20-18-22-16-15(17(26)23-18)10-21-24(16)19(2,3)4/h5-8,10,13,25H,9,11H2,1-4H3,(H2,20,22,23,26)
InChIKeyCFBIBWOBDYRXFC-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.03
Rot. Bonds6

About 1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137258216) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137258216
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(OCC(O)CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)c1
InChIInChI=1S/C19H25N5O3/c1-12-6-5-7-14(8-12)27-11-13(25)9-20-18-22-16-15(17(26)23-18)10-21-24(16)19(2,3)4/h5-8,10,13,25H,9,11H2,1-4H3,(H2,20,22,23,26)
InChIKeyCFBIBWOBDYRXFC-UHFFFAOYSA-N
XLogP2.03
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

1-tert-butyl-6-(2-phenylsulfanylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275533
2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3H-quinazolin-4-one
CID 136748011
N-tert-butyl-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]acetamide
CID 137260856
3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 137261176
1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261527
(2S)-1-[(3,6-dimethylpyrazin-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 125137805
1-tert-butyl-6-[(3,4-dimethoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264574
2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]acetamide
CID 60902288
(2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide
CID 119751623
N-[1-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 137268396
1-(3-methylphenoxy)-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]propan-2-ol
CID 133309828
1-(2-methylpentan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 115609672

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137258216) is 1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1cccc(OCC(O)CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)c1.
What is the InChIKey of 1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CFBIBWOBDYRXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-12-6-5-7-14(8-12)27-11-13(25)9-20-18-22-16-15(17(26)23-18)10-21-24(16)19(2,3)4/h5-8,10,13,25H,9,11H2,1-4H3,(H2,20,22,23,26).
What are the key properties of 1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 371.44 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137258216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).