[1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine

C16H18ClN7S — CID 89460800

IUPAC[1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine
SMILESCCc1[nH]c2nc(Sc3cncnc3)nc(N3CC(CN)C3)c2c1Cl
InChIInChI=1S/C16H18ClN7S/c1-2-11-13(17)12-14(21-11)22-16(25-10-4-19-8-20-5-10)23-15(12)24-6-9(3-18)7-24/h4-5,8-9H,2-3,6-7,18H2,1H3,(H,21,22,23)
InChIKeyHFGGUCRXAYPWFV-UHFFFAOYSA-N
MW375.89 g/mol
LogP2.51
Rot. Bonds5

About [1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine

[1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine (PubChem CID 89460800) has the molecular formula C16H18ClN7S and a molecular weight of 375.89 g/mol. Its IUPAC name is [1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine
PubChem CID89460800
Molecular FormulaC16H18ClN7S
Molecular Weight375.89 g/mol
Exact Mass375.10
IUPAC Name[1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine
SMILESCCc1[nH]c2nc(Sc3cncnc3)nc(N3CC(CN)C3)c2c1Cl
InChIInChI=1S/C16H18ClN7S/c1-2-11-13(17)12-14(21-11)22-16(25-10-4-19-8-20-5-10)23-15(12)24-6-9(3-18)7-24/h4-5,8-9H,2-3,6-7,18H2,1H3,(H,21,22,23)
InChIKeyHFGGUCRXAYPWFV-UHFFFAOYSA-N
XLogP2.51
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine with MolForge

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Related Compounds

5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 126562500
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
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
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
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
N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide
CID 126551120
(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
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
(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-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 78113531
1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 162324150
(3R)-1-(5-chloro-6-ethyl-2-quinolin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 71720625

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine?
The IUPAC name of [1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine (CID 89460800) is [1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine.
What is the SMILES notation for [1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine?
The canonical SMILES for [1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine is CCc1[nH]c2nc(Sc3cncnc3)nc(N3CC(CN)C3)c2c1Cl.
What is the InChIKey of [1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine?
The InChIKey is HFGGUCRXAYPWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN7S/c1-2-11-13(17)12-14(21-11)22-16(25-10-4-19-8-20-5-10)23-15(12)24-6-9(3-18)7-24/h4-5,8-9H,2-3,6-7,18H2,1H3,(H,21,22,23).
What are the key properties of [1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine?
[1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine has a molecular weight of 375.89 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine is sourced from PubChem (CID 89460800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).