N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine

C56H57N11S2 — CID 59376860

IUPACN-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine
SMILESCC(C)c1ccc2c(Nc3cc(CN(Cc4ccc(Sc5ccc(N(C)C)cc5)c(Nc5ncnc6nc(C(C)C)ccc56)c4)c4ccccc4)ccc3Sc3ccc(N(C)C)cc3)ncnc2n1
InChIInChI=1S/C56H57N11S2/c1-36(2)47-26-24-45-53(61-47)57-34-59-55(45)63-49-30-38(14-28-51(49)68-43-20-16-40(17-21-43)65(5)6)32-67(42-12-10-9-11-13-42)33-39-15-29-52(69-44-22-18-41(19-23-44)66(7)8)50(31-39)64-56-46-25-27-48(37(3)4)62-54(46)58-35-60-56/h9-31,34-37H,32-33H2,1-8H3,(H,57,59,61,63)(H,58,60,62,64)
InChIKeyBLDPCJIUVZJUIJ-UHFFFAOYSA-N
MW948.28 g/mol
LogP13.74
Rot. Bonds17

About N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine

N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 59376860) has the molecular formula C56H57N11S2 and a molecular weight of 948.28 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID59376860
Molecular FormulaC56H57N11S2
Molecular Weight948.28 g/mol
Exact Mass947.42
IUPAC NameN-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine
SMILESCC(C)c1ccc2c(Nc3cc(CN(Cc4ccc(Sc5ccc(N(C)C)cc5)c(Nc5ncnc6nc(C(C)C)ccc56)c4)c4ccccc4)ccc3Sc3ccc(N(C)C)cc3)ncnc2n1
InChIInChI=1S/C56H57N11S2/c1-36(2)47-26-24-45-53(61-47)57-34-59-55(45)63-49-30-38(14-28-51(49)68-43-20-16-40(17-21-43)65(5)6)32-67(42-12-10-9-11-13-42)33-39-15-29-52(69-44-22-18-41(19-23-44)66(7)8)50(31-39)64-56-46-25-27-48(37(3)4)62-54(46)58-35-60-56/h9-31,34-37H,32-33H2,1-8H3,(H,57,59,61,63)(H,58,60,62,64)
InChIKeyBLDPCJIUVZJUIJ-UHFFFAOYSA-N
XLogP13.74
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.28
LogP ≤ 513.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine (CID 59376860) is N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine is CC(C)c1ccc2c(Nc3cc(CN(Cc4ccc(Sc5ccc(N(C)C)cc5)c(Nc5ncnc6nc(C(C)C)ccc56)c4)c4ccccc4)ccc3Sc3ccc(N(C)C)cc3)ncnc2n1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is BLDPCJIUVZJUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57N11S2/c1-36(2)47-26-24-45-53(61-47)57-34-59-55(45)63-49-30-38(14-28-51(49)68-43-20-16-40(17-21-43)65(5)6)32-67(42-12-10-9-11-13-42)33-39-15-29-52(69-44-22-18-41(19-23-44)66(7)8)50(31-39)64-56-46-25-27-48(37(3)4)62-54(46)58-35-60-56/h9-31,34-37H,32-33H2,1-8H3,(H,57,59,61,63)(H,58,60,62,64).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine?
N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 948.28 g/mol, XLogP of 13.74, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]sulfanyl-5-[[N-[[4-[4-(dimethylamino)phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]methyl]anilino]methyl]phenyl]-7-propan-2-ylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59376860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).