4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol

C21H22N8O — CID 123265015

IUPAC4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol
SMILESCCc1[nH]c2nc(Cc3cnc4nccnc4c3)nc(N3CC4CNCC43)c2c1O
InChIInChI=1S/C21H22N8O/c1-2-13-18(30)17-20(26-13)27-16(28-21(17)29-10-12-8-22-9-15(12)29)6-11-5-14-19(25-7-11)24-4-3-23-14/h3-5,7,12,15,22,30H,2,6,8-10H2,1H3,(H,26,27,28)
InChIKeyVMMTXTIWEXMYRO-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.56
Rot. Bonds4

About 4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol

4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol (PubChem CID 123265015) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol.

Molecular Properties

Compound Name4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol
PubChem CID123265015
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol
SMILESCCc1[nH]c2nc(Cc3cnc4nccnc4c3)nc(N3CC4CNCC43)c2c1O
InChIInChI=1S/C21H22N8O/c1-2-13-18(30)17-20(26-13)27-16(28-21(17)29-10-12-8-22-9-15(12)29)6-11-5-14-19(25-7-11)24-4-3-23-14/h3-5,7,12,15,22,30H,2,6,8-10H2,1H3,(H,26,27,28)
InChIKeyVMMTXTIWEXMYRO-UHFFFAOYSA-N
XLogP1.56
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol with MolForge

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Related Compounds

2-[[2-[[1-(2-Amino-3-methylbutyl)piperidin-4-yl]amino]-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-6-methylpyridin-3-ol
CID 22343463
4-[[5-(cyclobutadienyl)-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-methylamino]pyrrolidin-3-ol
CID 118224985
1-[3-[1-(Pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 58395396
3-[(3R)-3-aminopyrrolidin-1-yl]-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine
CID 66550900
(1R)-1-[3-[1-(6-amino-2-pyridinyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 68305941
3-(3-aminopyrrolidin-1-yl)-N-methyl-5-pyrimidin-5-yloxy-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-10-amine
CID 77138489
6,8-dideuterio-4-deuteriooxy-5-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidine
CID 90099547
5-(4,8,10-Triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-ylamino)pyridin-3-ol
CID 118262749
(3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol
CID 118388657
(3aS,7aS)-1-[5-(cyclobutadienyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol
CID 118388659
5-[(8-Methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)amino]pyridin-3-ol
CID 123242900
1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 123467027

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol?
The IUPAC name of 4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol (CID 123265015) is 4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol.
What is the SMILES notation for 4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol?
The canonical SMILES for 4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol is CCc1[nH]c2nc(Cc3cnc4nccnc4c3)nc(N3CC4CNCC43)c2c1O.
What is the InChIKey of 4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol?
The InChIKey is VMMTXTIWEXMYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-2-13-18(30)17-20(26-13)27-16(28-21(17)29-10-12-8-22-9-15(12)29)6-11-5-14-19(25-7-11)24-4-3-23-14/h3-5,7,12,15,22,30H,2,6,8-10H2,1H3,(H,26,27,28).
What are the key properties of 4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol?
4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol has a molecular weight of 402.46 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-diazabicyclo[3.2.0]heptan-6-yl)-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-ol is sourced from PubChem (CID 123265015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).