5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine

C16H17ClN6S — CID 126562500

IUPAC5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1[nH]c2nc(Sc3cncnc3)nc(N3CCCC3)c2c1Cl
InChIInChI=1S/C16H17ClN6S/c1-2-11-13(17)12-14(20-11)21-16(24-10-7-18-9-19-8-10)22-15(12)23-5-3-4-6-23/h7-9H,2-6H2,1H3,(H,20,21,22)
InChIKeyLZLIFOZSTOQZGD-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.72
Rot. Bonds4

About 5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine

5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 126562500) has the molecular formula C16H17ClN6S and a molecular weight of 360.87 g/mol. Its IUPAC name is 5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID126562500
Molecular FormulaC16H17ClN6S
Molecular Weight360.87 g/mol
Exact Mass360.09
IUPAC Name5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1[nH]c2nc(Sc3cncnc3)nc(N3CCCC3)c2c1Cl
InChIInChI=1S/C16H17ClN6S/c1-2-11-13(17)12-14(20-11)21-16(24-10-7-18-9-19-8-10)22-15(12)23-5-3-4-6-23/h7-9H,2-6H2,1H3,(H,20,21,22)
InChIKeyLZLIFOZSTOQZGD-UHFFFAOYSA-N
XLogP3.72
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

[1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine
CID 89460800
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
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
5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide
CID 89460996
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
(3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126551101
(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720625
(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-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 88963215
7-[[4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-(piperidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-amine
CID 159356515
(3S)-1-[2-[2-(3-aminoazetidin-1-yl)quinoxalin-6-yl]sulfanyl-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126563705
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine (CID 126562500) is 5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine is CCc1[nH]c2nc(Sc3cncnc3)nc(N3CCCC3)c2c1Cl.
What is the InChIKey of 5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is LZLIFOZSTOQZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6S/c1-2-11-13(17)12-14(20-11)21-16(24-10-7-18-9-19-8-10)22-15(12)23-5-3-4-6-23/h7-9H,2-6H2,1H3,(H,20,21,22).
What are the key properties of 5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?
5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 360.87 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 126562500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).