1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

C20H21ClN8S — CID 71562847

IUPAC1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(N)CC3)c2c1Cl
InChIInChI=1S/C20H21ClN8S/c1-2-13-16(21)15-18(26-13)27-20(28-19(15)29-7-3-11(22)4-8-29)30-12-9-14-17(25-10-12)24-6-5-23-14/h5-6,9-11H,2-4,7-8,22H2,1H3,(H,26,27,28)
InChIKeyMGAGUYNDBZLWTJ-UHFFFAOYSA-N
MW440.96 g/mol
LogP3.59
Rot. Bonds4

About 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (PubChem CID 71562847) has the molecular formula C20H21ClN8S and a molecular weight of 440.96 g/mol. Its IUPAC name is 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
PubChem CID71562847
Molecular FormulaC20H21ClN8S
Molecular Weight440.96 g/mol
Exact Mass440.13
IUPAC Name1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(N)CC3)c2c1Cl
InChIInChI=1S/C20H21ClN8S/c1-2-13-16(21)15-18(26-13)27-20(28-19(15)29-7-3-11(22)4-8-29)30-12-9-14-17(25-10-12)24-6-5-23-14/h5-6,9-11H,2-4,7-8,22H2,1H3,(H,26,27,28)
InChIKeyMGAGUYNDBZLWTJ-UHFFFAOYSA-N
XLogP3.59
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (CID 71562847) is 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(N)CC3)c2c1Cl.
What is the InChIKey of 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The InChIKey is MGAGUYNDBZLWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8S/c1-2-13-16(21)15-18(26-13)27-20(28-19(15)29-7-3-11(22)4-8-29)30-12-9-14-17(25-10-12)24-6-5-23-14/h5-6,9-11H,2-4,7-8,22H2,1H3,(H,26,27,28).
What are the key properties of 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine has a molecular weight of 440.96 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 71562847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).