(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

C21H23ClN8S — CID 89470308

IUPAC(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
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@@H](N(C)C)C3)c2c1Cl
InChIInChI=1S/C21H23ClN8S/c1-4-14-17(22)16-19(26-14)27-21(28-20(16)30-8-5-12(11-30)29(2)3)31-13-9-15-18(25-10-13)24-7-6-23-15/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,26,27,28)/t12-/m1/s1
InChIKeyMIIIWLNFXVCEGL-GFCCVEGCSA-N
MW454.99 g/mol
LogP3.80
Rot. Bonds5

About (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

(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 (PubChem CID 89470308) has the molecular formula C21H23ClN8S and a molecular weight of 454.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89470308
Molecular FormulaC21H23ClN8S
Molecular Weight454.99 g/mol
Exact Mass454.15
IUPAC Name(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
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@@H](N(C)C)C3)c2c1Cl
InChIInChI=1S/C21H23ClN8S/c1-4-14-17(22)16-19(26-14)27-21(28-20(16)30-8-5-12(11-30)29(2)3)31-13-9-15-18(25-10-13)24-7-6-23-15/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,26,27,28)/t12-/m1/s1
InChIKeyMIIIWLNFXVCEGL-GFCCVEGCSA-N
XLogP3.80
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@@H](N(C)C)C3)c2c1Cl.
What is the InChIKey of (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?
The InChIKey is MIIIWLNFXVCEGL-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23ClN8S/c1-4-14-17(22)16-19(26-14)27-21(28-20(16)30-8-5-12(11-30)29(2)3)31-13-9-15-18(25-10-13)24-7-6-23-15/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,26,27,28)/t12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.99 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89470308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).