ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol

C22H28N8O2S — CID 145257084

IUPACethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol
SMILESCCNC(O)c1csc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1
InChIInChI=1S/C22H28N8O2S/c1-3-23-21(31)14-10-18(33-13-14)27-22-26-17-4-7-30(16-11-24-29(2)12-16)19(17)20(28-22)25-15-5-8-32-9-6-15/h4,7,10-13,15,21,23,31H,3,5-6,8-9H2,1-2H3,(H2,25,26,27,28)
InChIKeyGCODRSRHUUONBS-UHFFFAOYSA-N
MW468.59 g/mol
LogP3.15
Rot. Bonds8

About ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol

ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol (PubChem CID 145257084) has the molecular formula C22H28N8O2S and a molecular weight of 468.59 g/mol. Its IUPAC name is ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol.

Molecular Properties

Compound Nameethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol
PubChem CID145257084
Molecular FormulaC22H28N8O2S
Molecular Weight468.59 g/mol
Exact Mass468.21
IUPAC Nameethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol
SMILESCCNC(O)c1csc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1
InChIInChI=1S/C22H28N8O2S/c1-3-23-21(31)14-10-18(33-13-14)27-22-26-17-4-7-30(16-11-24-29(2)12-16)19(17)20(28-22)25-15-5-8-32-9-6-15/h4,7,10-13,15,21,23,31H,3,5-6,8-9H2,1-2H3,(H2,25,26,27,28)
InChIKeyGCODRSRHUUONBS-UHFFFAOYSA-N
XLogP3.15
TPSA114.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol with MolForge

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Related Compounds

N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 134607111
4-[[2-[[1-(5-Methyl-3-pyridinyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 135128175
5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 135129117
4-N-methyl-5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 135129120
N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 135129183
N,N-dimethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 135129241
N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 135129316
2-N-(3-methyl-1,2-thiazol-5-yl)-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-N-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 154827132
N-(3,4-difluorophenyl)-2-[4-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N'-methylethanimidamide
CID 143866281
(2,2-Difluoroethylamino)-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol
CID 145257182
Dimethylamino-[3-methyl-5-[[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophen-2-yl]methanol
CID 58879997
9-(Oxan-4-yl)-2-pyrazolo[1,5-a]pyridin-3-yl-8-thiophen-2-ylpurine
CID 68313513

Frequently Asked Questions

What is the IUPAC name of ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol?
The IUPAC name of ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol (CID 145257084) is ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol.
What is the SMILES notation for ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol?
The canonical SMILES for ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol is CCNC(O)c1csc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1.
What is the InChIKey of ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol?
The InChIKey is GCODRSRHUUONBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2S/c1-3-23-21(31)14-10-18(33-13-14)27-22-26-17-4-7-30(16-11-24-29(2)12-16)19(17)20(28-22)25-15-5-8-32-9-6-15/h4,7,10-13,15,21,23,31H,3,5-6,8-9H2,1-2H3,(H2,25,26,27,28).
What are the key properties of ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol?
ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol has a molecular weight of 468.59 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethylamino-[5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophen-3-yl]methanol is sourced from PubChem (CID 145257084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).