2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine

C41H36N8O3S4 — CID 142485919

IUPAC2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine
SMILESCCCC[S@](=O)c1sc2nc(-c3cccnc3)nc(-c3ccc(-c4cncc(-c5nc(-c6ccccc6)c6c(N)c([S@](=O)CCOC)sc6n5)c4)cc3)c2c1N
InChIInChI=1S/C41H36N8O3S4/c1-3-4-18-55(50)40-32(42)31-35(46-36(48-38(31)53-40)27-11-8-16-44-21-27)26-14-12-24(13-15-26)28-20-29(23-45-22-28)37-47-34(25-9-6-5-7-10-25)30-33(43)41(54-39(30)49-37)56(51)19-17-52-2/h5-16,20-23H,3-4,17-19,42-43H2,1-2H3/t55-,56+/m0/s1
InChIKeyNBFWXBFRCSFRTO-KKQLDWOFSA-N
MW817.06 g/mol
LogP8.65
Rot. Bonds13

About 2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine

2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine (PubChem CID 142485919) has the molecular formula C41H36N8O3S4 and a molecular weight of 817.06 g/mol. Its IUPAC name is 2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine
PubChem CID142485919
Molecular FormulaC41H36N8O3S4
Molecular Weight817.06 g/mol
Exact Mass816.18
IUPAC Name2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine
SMILESCCCC[S@](=O)c1sc2nc(-c3cccnc3)nc(-c3ccc(-c4cncc(-c5nc(-c6ccccc6)c6c(N)c([S@](=O)CCOC)sc6n5)c4)cc3)c2c1N
InChIInChI=1S/C41H36N8O3S4/c1-3-4-18-55(50)40-32(42)31-35(46-36(48-38(31)53-40)27-11-8-16-44-21-27)26-14-12-24(13-15-26)28-20-29(23-45-22-28)37-47-34(25-9-6-5-7-10-25)30-33(43)41(54-39(30)49-37)56(51)19-17-52-2/h5-16,20-23H,3-4,17-19,42-43H2,1-2H3/t55-,56+/m0/s1
InChIKeyNBFWXBFRCSFRTO-KKQLDWOFSA-N
XLogP8.65
TPSA172.75 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.06
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine?
The IUPAC name of 2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine (CID 142485919) is 2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine is CCCC[S@](=O)c1sc2nc(-c3cccnc3)nc(-c3ccc(-c4cncc(-c5nc(-c6ccccc6)c6c(N)c([S@](=O)CCOC)sc6n5)c4)cc3)c2c1N.
What is the InChIKey of 2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine?
The InChIKey is NBFWXBFRCSFRTO-KKQLDWOFSA-N. The full InChI is InChI=1S/C41H36N8O3S4/c1-3-4-18-55(50)40-32(42)31-35(46-36(48-38(31)53-40)27-11-8-16-44-21-27)26-14-12-24(13-15-26)28-20-29(23-45-22-28)37-47-34(25-9-6-5-7-10-25)30-33(43)41(54-39(30)49-37)56(51)19-17-52-2/h5-16,20-23H,3-4,17-19,42-43H2,1-2H3/t55-,56+/m0/s1.
What are the key properties of 2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine?
2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine has a molecular weight of 817.06 g/mol, XLogP of 8.65, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[5-amino-6-[(S)-butylsulfinyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl]phenyl]-3-pyridinyl]-6-[(R)-2-methoxyethylsulfinyl]-4-phenylthieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 142485919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).