2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine

C33H30N10S3 — CID 139077110

IUPAC2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine
SMILESc1cncc(-c2ccnc(SCCN(CCSc3nccc(-c4cccnc4)n3)CCSc3nccc(-c4cccnc4)n3)n2)c1
InChIInChI=1S/C33H30N10S3/c1-4-25(22-34-10-1)28-7-13-37-31(40-28)44-19-16-43(17-20-45-32-38-14-8-29(41-32)26-5-2-11-35-23-26)18-21-46-33-39-15-9-30(42-33)27-6-3-12-36-24-27/h1-15,22-24H,16-21H2
InChIKeyJGBNIWNZWOIIKF-UHFFFAOYSA-N
MW662.87 g/mol
LogP6.22
Rot. Bonds15

About 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine

2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine (PubChem CID 139077110) has the molecular formula C33H30N10S3 and a molecular weight of 662.87 g/mol. Its IUPAC name is 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine.

Molecular Properties

Compound Name2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine
PubChem CID139077110
Molecular FormulaC33H30N10S3
Molecular Weight662.87 g/mol
Exact Mass662.18
IUPAC Name2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine
SMILESc1cncc(-c2ccnc(SCCN(CCSc3nccc(-c4cccnc4)n3)CCSc3nccc(-c4cccnc4)n3)n2)c1
InChIInChI=1S/C33H30N10S3/c1-4-25(22-34-10-1)28-7-13-37-31(40-28)44-19-16-43(17-20-45-32-38-14-8-29(41-32)26-5-2-11-35-23-26)18-21-46-33-39-15-9-30(42-33)27-6-3-12-36-24-27/h1-15,22-24H,16-21H2
InChIKeyJGBNIWNZWOIIKF-UHFFFAOYSA-N
XLogP6.22
TPSA119.25 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine?
The IUPAC name of 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine (CID 139077110) is 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine.
What is the SMILES notation for 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine?
The canonical SMILES for 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine is c1cncc(-c2ccnc(SCCN(CCSc3nccc(-c4cccnc4)n3)CCSc3nccc(-c4cccnc4)n3)n2)c1.
What is the InChIKey of 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine?
The InChIKey is JGBNIWNZWOIIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N10S3/c1-4-25(22-34-10-1)28-7-13-37-31(40-28)44-19-16-43(17-20-45-32-38-14-8-29(41-32)26-5-2-11-35-23-26)18-21-46-33-39-15-9-30(42-33)27-6-3-12-36-24-27/h1-15,22-24H,16-21H2.
What are the key properties of 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine?
2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine has a molecular weight of 662.87 g/mol, XLogP of 6.22, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanyl-N,N-bis[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethyl]ethanamine is sourced from PubChem (CID 139077110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).