ethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide

C19H25N5O2 — CID 142806725

IUPACethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide
SMILESCC.CN(C)/C=N\c1ncnc2c1c1ccccc1n2C1CC(CO)O1
InChIInChI=1S/C17H19N5O2.C2H6/c1-21(2)10-20-16-15-12-5-3-4-6-13(12)22(17(15)19-9-18-16)14-7-11(8-23)24-14;1-2/h3-6,9-11,14,23H,7-8H2,1-2H3;1-2H3/b20-10-;
InChIKeyLYJIUECGNZHIGW-NVMQZCJTSA-N
MW355.44 g/mol
LogP3.11
Rot. Bonds4

About ethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide

ethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 142806725) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound Nameethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide
PubChem CID142806725
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nameethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide
SMILESCC.CN(C)/C=N\c1ncnc2c1c1ccccc1n2C1CC(CO)O1
InChIInChI=1S/C17H19N5O2.C2H6/c1-21(2)10-20-16-15-12-5-3-4-6-13(12)22(17(15)19-9-18-16)14-7-11(8-23)24-14;1-2/h3-6,9-11,14,23H,7-8H2,1-2H3;1-2H3/b20-10-;
InChIKeyLYJIUECGNZHIGW-NVMQZCJTSA-N
XLogP3.11
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-Methyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 5311109
2-[4-(4-Fluoro-phenylamino)-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyl-tetrahydro-furan-3,4-diol
CID 9802216
(1R,4S,5R)-2-Methyl-5-(5-phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 9952948
5-(Hydroxymethyl)-2-(6-phenylpurin-9-yl)oxolane-3,4-diol
CID 482589
(1R,2R,3R)-2-[4-(4-Fluoro-phenylamino)-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl]-tetrahydro-furan-3,4-diol
CID 10319137
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-indol-1-yl)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11383079
(1R,2R,3R)-2-(5-Phenyl-4-phenylamino-pyrrolo[2,3-d]pyrimidin-7-yl)-tetrahydro-furan-3,4-diol
CID 11668212
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 44194498
(2R,3R,4S,5R)-2-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44194502
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 44626659
(2R,3R,4S,5R)-2-[4-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44626661
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 44626761

Frequently Asked Questions

What is the IUPAC name of ethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of ethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide (CID 142806725) is ethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for ethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for ethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide is CC.CN(C)/C=N\c1ncnc2c1c1ccccc1n2C1CC(CO)O1.
What is the InChIKey of ethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is LYJIUECGNZHIGW-NVMQZCJTSA-N. The full InChI is InChI=1S/C17H19N5O2.C2H6/c1-21(2)10-20-16-15-12-5-3-4-6-13(12)22(17(15)19-9-18-16)14-7-11(8-23)24-14;1-2/h3-6,9-11,14,23H,7-8H2,1-2H3;1-2H3/b20-10-;.
What are the key properties of ethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide?
ethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 355.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[9-[4-(hydroxymethyl)oxetan-2-yl]pyrimido[4,5-b]indol-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 142806725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).