[4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone

C27H32IN7O3 — CID 59600348

IUPAC[4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone
SMILESCc1nc(Nc2ccc(Oc3ccc(C(=O)[C@@H]4CCCN4I)cc3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C27H32IN7O3/c1-19-29-26(32-27(30-19)34-15-13-33(14-16-34)17-18-36)31-21-6-10-23(11-7-21)38-22-8-4-20(5-9-22)25(37)24-3-2-12-35(24)28/h4-11,24,36H,2-3,12-18H2,1H3,(H,29,30,31,32)/t24-/m0/s1
InChIKeyYQXPHEYZNUHBPH-DEOSSOPVSA-N
MW629.50 g/mol
LogP3.83
Rot. Bonds9

About [4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone

[4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone (PubChem CID 59600348) has the molecular formula C27H32IN7O3 and a molecular weight of 629.50 g/mol. Its IUPAC name is [4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone
PubChem CID59600348
Molecular FormulaC27H32IN7O3
Molecular Weight629.50 g/mol
Exact Mass629.16
IUPAC Name[4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone
SMILESCc1nc(Nc2ccc(Oc3ccc(C(=O)[C@@H]4CCCN4I)cc3)cc2)nc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C27H32IN7O3/c1-19-29-26(32-27(30-19)34-15-13-33(14-16-34)17-18-36)31-21-6-10-23(11-7-21)38-22-8-4-20(5-9-22)25(37)24-3-2-12-35(24)28/h4-11,24,36H,2-3,12-18H2,1H3,(H,29,30,31,32)/t24-/m0/s1
InChIKeyYQXPHEYZNUHBPH-DEOSSOPVSA-N
XLogP3.83
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone?
The IUPAC name of [4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone (CID 59600348) is [4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone is Cc1nc(Nc2ccc(Oc3ccc(C(=O)[C@@H]4CCCN4I)cc3)cc2)nc(N2CCN(CCO)CC2)n1.
What is the InChIKey of [4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone?
The InChIKey is YQXPHEYZNUHBPH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32IN7O3/c1-19-29-26(32-27(30-19)34-15-13-33(14-16-34)17-18-36)31-21-6-10-23(11-7-21)38-22-8-4-20(5-9-22)25(37)24-3-2-12-35(24)28/h4-11,24,36H,2-3,12-18H2,1H3,(H,29,30,31,32)/t24-/m0/s1.
What are the key properties of [4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone?
[4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone has a molecular weight of 629.50 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone is sourced from PubChem (CID 59600348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).