4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C45H37N9O4S3 — CID 156555363

IUPAC4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2nc(N3CCOCC3)nc3scc(-c4ccccc4-c4ccnc(-c5nc(NCc6ccco6)c6c(-c7ccccc7)csc6n5)c4)c23)cc1
InChIInChI=1S/C45H37N9O4S3/c46-61(55,56)32-14-12-28(13-15-32)24-48-42-39-36(27-60-44(39)53-45(52-42)54-18-21-57-22-19-54)34-11-5-4-10-33(34)30-16-17-47-37(23-30)40-50-41(49-25-31-9-6-20-58-31)38-35(26-59-43(38)51-40)29-7-2-1-3-8-29/h1-17,20,23,26-27H,18-19,21-22,24-25H2,(H2,46,55,56)(H,48,52,53)(H,49,50,51)
InChIKeyMJSDGLJPWYYIIE-UHFFFAOYSA-N
MW864.05 g/mol
LogP9.06
Rot. Bonds12

About 4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 156555363) has the molecular formula C45H37N9O4S3 and a molecular weight of 864.05 g/mol. Its IUPAC name is 4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID156555363
Molecular FormulaC45H37N9O4S3
Molecular Weight864.05 g/mol
Exact Mass863.21
IUPAC Name4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2nc(N3CCOCC3)nc3scc(-c4ccccc4-c4ccnc(-c5nc(NCc6ccco6)c6c(-c7ccccc7)csc6n5)c4)c23)cc1
InChIInChI=1S/C45H37N9O4S3/c46-61(55,56)32-14-12-28(13-15-32)24-48-42-39-36(27-60-44(39)53-45(52-42)54-18-21-57-22-19-54)34-11-5-4-10-33(34)30-16-17-47-37(23-30)40-50-41(49-25-31-9-6-20-58-31)38-35(26-59-43(38)51-40)29-7-2-1-3-8-29/h1-17,20,23,26-27H,18-19,21-22,24-25H2,(H2,46,55,56)(H,48,52,53)(H,49,50,51)
InChIKeyMJSDGLJPWYYIIE-UHFFFAOYSA-N
XLogP9.06
TPSA174.28 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.05
LogP ≤ 59.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 156555363) is 4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2nc(N3CCOCC3)nc3scc(-c4ccccc4-c4ccnc(-c5nc(NCc6ccco6)c6c(-c7ccccc7)csc6n5)c4)c23)cc1.
What is the InChIKey of 4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is MJSDGLJPWYYIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N9O4S3/c46-61(55,56)32-14-12-28(13-15-32)24-48-42-39-36(27-60-44(39)53-45(52-42)54-18-21-57-22-19-54)34-11-5-4-10-33(34)30-16-17-47-37(23-30)40-50-41(49-25-31-9-6-20-58-31)38-35(26-59-43(38)51-40)29-7-2-1-3-8-29/h1-17,20,23,26-27H,18-19,21-22,24-25H2,(H2,46,55,56)(H,48,52,53)(H,49,50,51).
What are the key properties of 4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 864.05 g/mol, XLogP of 9.06, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[2-[2-[4-(furan-2-ylmethylamino)-5-phenylthieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]phenyl]-2-morpholin-4-ylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 156555363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).