2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine

C42H60N10O3S — CID 59007689

IUPAC2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(NC(C)(C)C)nc1Nc1cccc(C2CCN(CCOC(C)(C)Nc3ncc(C)c(Nc4cccc(S(=O)(=O)N5C(C)CCC5C)c4)n3)CC2)c1
InChIInChI=1S/C42H60N10O3S/c1-28-26-43-39(49-41(5,6)7)47-37(28)45-34-13-10-12-33(24-34)32-18-20-51(21-19-32)22-23-55-42(8,9)50-40-44-27-29(2)38(48-40)46-35-14-11-15-36(25-35)56(53,54)52-30(3)16-17-31(52)4/h10-15,24-27,30-32H,16-23H2,1-9H3,(H2,43,45,47,49)(H2,44,46,48,50)
InChIKeyCSXLAJVULIUUCS-UHFFFAOYSA-N
MW785.08 g/mol
LogP8.19
Rot. Bonds14

About 2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine

2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 59007689) has the molecular formula C42H60N10O3S and a molecular weight of 785.08 g/mol. Its IUPAC name is 2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine
PubChem CID59007689
Molecular FormulaC42H60N10O3S
Molecular Weight785.08 g/mol
Exact Mass784.46
IUPAC Name2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(NC(C)(C)C)nc1Nc1cccc(C2CCN(CCOC(C)(C)Nc3ncc(C)c(Nc4cccc(S(=O)(=O)N5C(C)CCC5C)c4)n3)CC2)c1
InChIInChI=1S/C42H60N10O3S/c1-28-26-43-39(49-41(5,6)7)47-37(28)45-34-13-10-12-33(24-34)32-18-20-51(21-19-32)22-23-55-42(8,9)50-40-44-27-29(2)38(48-40)46-35-14-11-15-36(25-35)56(53,54)52-30(3)16-17-31(52)4/h10-15,24-27,30-32H,16-23H2,1-9H3,(H2,43,45,47,49)(H2,44,46,48,50)
InChIKeyCSXLAJVULIUUCS-UHFFFAOYSA-N
XLogP8.19
TPSA149.53 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.08
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine (CID 59007689) is 2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine is Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C2CCN(CCOC(C)(C)Nc3ncc(C)c(Nc4cccc(S(=O)(=O)N5C(C)CCC5C)c4)n3)CC2)c1.
What is the InChIKey of 2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is CSXLAJVULIUUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N10O3S/c1-28-26-43-39(49-41(5,6)7)47-37(28)45-34-13-10-12-33(24-34)32-18-20-51(21-19-32)22-23-55-42(8,9)50-40-44-27-29(2)38(48-40)46-35-14-11-15-36(25-35)56(53,54)52-30(3)16-17-31(52)4/h10-15,24-27,30-32H,16-23H2,1-9H3,(H2,43,45,47,49)(H2,44,46,48,50).
What are the key properties of 2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine?
2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 785.08 g/mol, XLogP of 8.19, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-4-N-[3-[1-[2-[2-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]propan-2-yloxy]ethyl]piperidin-4-yl]phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 59007689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).