7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine

C19H18ClN7S — CID 123735810

IUPAC7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCCC3)c2c1Cl
InChIInChI=1S/C19H18ClN7S/c1-2-12-15(20)14-17(24-12)25-19(26-18(14)27-7-3-4-8-27)28-11-9-13-16(23-10-11)22-6-5-21-13/h5-6,9-10H,2-4,7-8H2,1H3,(H,24,25,26)
InChIKeyBFYFZQKNWVISPH-UHFFFAOYSA-N
MW411.92 g/mol
LogP4.26
Rot. Bonds4

About 7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine

7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine (PubChem CID 123735810) has the molecular formula C19H18ClN7S and a molecular weight of 411.92 g/mol. Its IUPAC name is 7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine.

Molecular Properties

Compound Name7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine
PubChem CID123735810
Molecular FormulaC19H18ClN7S
Molecular Weight411.92 g/mol
Exact Mass411.10
IUPAC Name7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCCC3)c2c1Cl
InChIInChI=1S/C19H18ClN7S/c1-2-12-15(20)14-17(24-12)25-19(26-18(14)27-7-3-4-8-27)28-11-9-13-16(23-10-11)22-6-5-21-13/h5-6,9-10H,2-4,7-8H2,1H3,(H,24,25,26)
InChIKeyBFYFZQKNWVISPH-UHFFFAOYSA-N
XLogP4.26
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine?
The IUPAC name of 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) is 7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine.
What is the SMILES notation for 7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine?
The canonical SMILES for 7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCCC3)c2c1Cl.
What is the InChIKey of 7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine?
The InChIKey is BFYFZQKNWVISPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7S/c1-2-12-15(20)14-17(24-12)25-19(26-18(14)27-7-3-4-8-27)28-11-9-13-16(23-10-11)22-6-5-21-13/h5-6,9-10H,2-4,7-8H2,1H3,(H,24,25,26).
What are the key properties of 7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine?
7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine has a molecular weight of 411.92 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-6-ethyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]pyrido[2,3-b]pyrazine is sourced from PubChem (CID 123735810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).