5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine

C17H19ClN8S — CID 89460804

IUPAC5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine
SMILESCCc1[nH]c2nc(Sc3cnc(N)nc3)nc(N3CC4CNC4C3)c2c1Cl
InChIInChI=1S/C17H19ClN8S/c1-2-10-13(18)12-14(23-10)24-17(27-9-4-21-16(19)22-5-9)25-15(12)26-6-8-3-20-11(8)7-26/h4-5,8,11,20H,2-3,6-7H2,1H3,(H2,19,21,22)(H,23,24,25)
InChIKeyMEUDUJJMFYVBPG-UHFFFAOYSA-N
MW402.92 g/mol
LogP2.11
Rot. Bonds4

About 5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine

5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine (PubChem CID 89460804) has the molecular formula C17H19ClN8S and a molecular weight of 402.92 g/mol. Its IUPAC name is 5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine
PubChem CID89460804
Molecular FormulaC17H19ClN8S
Molecular Weight402.92 g/mol
Exact Mass402.11
IUPAC Name5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine
SMILESCCc1[nH]c2nc(Sc3cnc(N)nc3)nc(N3CC4CNC4C3)c2c1Cl
InChIInChI=1S/C17H19ClN8S/c1-2-10-13(18)12-14(23-10)24-17(27-9-4-21-16(19)22-5-9)25-15(12)26-6-8-3-20-11(8)7-26/h4-5,8,11,20H,2-3,6-7H2,1H3,(H2,19,21,22)(H,23,24,25)
InChIKeyMEUDUJJMFYVBPG-UHFFFAOYSA-N
XLogP2.11
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine with MolForge

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Related Compounds

3-[[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,5-naphthyridine
CID 89460808
[1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine
CID 89460800
5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 126562500
6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine
CID 89460586
1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid
CID 89460697
1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine
CID 89460737
7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine
CID 123735810
(3R)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N,N-dimethylpyrrolidin-3-amine
CID 89470308
5-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-7-amine
CID 89470122
(3S,4R)-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-phenylpyrrolidin-3-amine
CID 89460851
2-[(4-aminopiperidin-1-yl)methyl]-7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-4-amine
CID 126563120
5-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-3-fluoropyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162336319

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine?
The IUPAC name of 5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine (CID 89460804) is 5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine?
The canonical SMILES for 5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine is CCc1[nH]c2nc(Sc3cnc(N)nc3)nc(N3CC4CNC4C3)c2c1Cl.
What is the InChIKey of 5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine?
The InChIKey is MEUDUJJMFYVBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN8S/c1-2-10-13(18)12-14(23-10)24-17(27-9-4-21-16(19)22-5-9)25-15(12)26-6-8-3-20-11(8)7-26/h4-5,8,11,20H,2-3,6-7H2,1H3,(H2,19,21,22)(H,23,24,25).
What are the key properties of 5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine?
5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine has a molecular weight of 402.92 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 89460804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).