N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide

C26H28N8O4S — CID 118060742

IUPACN-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3nc[nH]c23)c1
InChIInChI=1S/C26H28N8O4S/c1-4-22(35)29-18-6-5-7-21(14-18)38-25-23-24(28-16-27-23)31-26(32-25)30-17-8-10-19(11-9-17)33(2)20-12-13-34(15-20)39(3,36)37/h4-11,14,16,20H,1,12-13,15H2,2-3H3,(H,29,35)(H2,27,28,30,31,32)/t20-/m0/s1
InChIKeySCNRYGMBULWALB-FQEVSTJZSA-N
MW548.63 g/mol
LogP3.48
Rot. Bonds9

About N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide

N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide (PubChem CID 118060742) has the molecular formula C26H28N8O4S and a molecular weight of 548.63 g/mol. Its IUPAC name is N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide
PubChem CID118060742
Molecular FormulaC26H28N8O4S
Molecular Weight548.63 g/mol
Exact Mass548.20
IUPAC NameN-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3nc[nH]c23)c1
InChIInChI=1S/C26H28N8O4S/c1-4-22(35)29-18-6-5-7-21(14-18)38-25-23-24(28-16-27-23)31-26(32-25)30-17-8-10-19(11-9-17)33(2)20-12-13-34(15-20)39(3,36)37/h4-11,14,16,20H,1,12-13,15H2,2-3H3,(H,29,35)(H2,27,28,30,31,32)/t20-/m0/s1
InChIKeySCNRYGMBULWALB-FQEVSTJZSA-N
XLogP3.48
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide (CID 118060742) is N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(S(C)(=O)=O)C4)cc3)nc3nc[nH]c23)c1.
What is the InChIKey of N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is SCNRYGMBULWALB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28N8O4S/c1-4-22(35)29-18-6-5-7-21(14-18)38-25-23-24(28-16-27-23)31-26(32-25)30-17-8-10-19(11-9-17)33(2)20-12-13-34(15-20)39(3,36)37/h4-11,14,16,20H,1,12-13,15H2,2-3H3,(H,29,35)(H2,27,28,30,31,32)/t20-/m0/s1.
What are the key properties of N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 548.63 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]anilino]-7H-purin-6-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118060742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).