cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane

C24H37N7O3 — CID 143842547

IUPACcyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane
SMILESC1CC1.CC.Cc1ccc(/N=C(\N)N(CCO)CCO)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C19H25N7O3.C3H6.C2H6/c1-11-4-5-13(21-19(20)26(6-8-27)7-9-28)10-14(11)17-22-15-12(2)24-25(3)16(15)18(29)23-17;1-2-3-1;1-2/h4-5,10,27-28H,6-9H2,1-3H3,(H2,20,21)(H,22,23,29);1-3H2;1-2H3
InChIKeyVFTXCEGTZWHGGL-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.37
Rot. Bonds6

About cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane

cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane (PubChem CID 143842547) has the molecular formula C24H37N7O3 and a molecular weight of 471.61 g/mol. Its IUPAC name is cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane.

Molecular Properties

Compound Namecyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane
PubChem CID143842547
Molecular FormulaC24H37N7O3
Molecular Weight471.61 g/mol
Exact Mass471.30
IUPAC Namecyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane
SMILESC1CC1.CC.Cc1ccc(/N=C(\N)N(CCO)CCO)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C19H25N7O3.C3H6.C2H6/c1-11-4-5-13(21-19(20)26(6-8-27)7-9-28)10-14(11)17-22-15-12(2)24-25(3)16(15)18(29)23-17;1-2-3-1;1-2/h4-5,10,27-28H,6-9H2,1-3H3,(H2,20,21)(H,22,23,29);1-3H2;1-2H3
InChIKeyVFTXCEGTZWHGGL-UHFFFAOYSA-N
XLogP2.37
TPSA145.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1-(2-hydroxyethyl)-2-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]guanidine
CID 135884976
N'-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]pyrrolidine-1-carboximidamide
CID 143842562
5-(2-aminophenyl)-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135626424
N'-[3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]pyrrolidine-1-carboximidamide
CID 135884994
methyl N'-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]carbamimidothioate;hydroiodide
CID 141301219
N-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-N'-phenylpyrrolidine-1-carboximidamide
CID 143842574
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]-2-methylguanidine
CID 143842589
N,N-bis(2-hydroxyethyl)-4-methoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 135798117
5-amino-1,3-dimethyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 136596195
1-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-ethoxyphenyl]-3-methylthiourea
CID 143842587
2-[2-acetyloxyethyl-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylamino]ethyl acetate;N,N-bis(2-hydroxyethyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 161415886
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109

Frequently Asked Questions

What is the IUPAC name of cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane?
The IUPAC name of cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane (CID 143842547) is cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane.
What is the SMILES notation for cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane?
The canonical SMILES for cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane is C1CC1.CC.Cc1ccc(/N=C(\N)N(CCO)CCO)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1.
What is the InChIKey of cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane?
The InChIKey is VFTXCEGTZWHGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3.C3H6.C2H6/c1-11-4-5-13(21-19(20)26(6-8-27)7-9-28)10-14(11)17-22-15-12(2)24-25(3)16(15)18(29)23-17;1-2-3-1;1-2/h4-5,10,27-28H,6-9H2,1-3H3,(H2,20,21)(H,22,23,29);1-3H2;1-2H3.
What are the key properties of cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane?
cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane has a molecular weight of 471.61 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;2-[3-(1,3-dimethyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-methylphenyl]-1,1-bis(2-hydroxyethyl)guanidine;ethane is sourced from PubChem (CID 143842547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).